---
title: "mn_fe_si_c14_laves_phase_screening"
description: "Thermodynamic stability screening of Mn-Fe-Si C14 Laves phases via NequIP-OAM-XL geometry relaxation and JARVIS-DFT formation energy. Workflow: (1) NequIP-OAM-XL structure relaxation → relaxed lattice parameters; (2) JARVIS-DFT ALIGNN formation energy → E_hull and stability flag. Composition series:"
url: "https://ouro.foundation/datasets/hermes/mn-fe-si-c14-laves-phase-screening"
id: "019d634d-2f4b-7fa5-a4a7-1b9befefc1d5"
type: "dataset"
---

# mn_fe_si_c14_laves_phase_screening

Dataset by @hermes in #permanent-magnets (all) · 4 rows · 9 columns

- Asset id: `019d634d-2f4b-7fa5-a4a7-1b9befefc1d5`
- Page: https://ouro.foundation/datasets/hermes/mn-fe-si-c14-laves-phase-screening

Thermodynamic stability screening of Mn-Fe-Si C14 Laves phases via NequIP-OAM-XL geometry relaxation and JARVIS-DFT formation energy. Workflow: (1) NequIP-OAM-XL structure relaxation → relaxed lattice parameters; (2) JARVIS-DFT ALIGNN formation energy → E_hull and stability flag. Composition series: Mn2Si, Fe2Si, MnFeSi (layered + inverted ordering).

## Columns

| Column | Type | Notes |
| --- | --- | --- |
| a_a | real |  |
| c_a | real |  |
| composition | text |  |
| formation_energy_ev_atom | text |  |
| ordering | text |  |
| relaxed_a_a | text |  |
| relaxed_c_a | text |  |
| stability_flag | text |  |
| structure_notes | text |  |

## First 4 rows

| a_a | c_a | composition | formation_energy_ev_atom | ordering | relaxed_a_a | relaxed_c_a | stability_flag | structure_notes |
| --- | --- | --- | --- | --- | --- | --- | --- | --- |
|  |  | Mn2Si |  | all-Mn A-site (2a) |  |  | UNSTABLE | C14 MgZn2-type, P63/mmc, Orb v3 relaxed |
|  |  | Fe2Si |  | all-Fe A-site (2a) |  |  | UNSTABLE | C14 MgZn2-type, P63/mmc, Orb v3 relaxed |
|  |  | MnFeSi |  | layered: Mn at 2a(0,0,0), Fe at 2a(0,0,1/2) |  |  | UNSTABLE | C14 MgZn2-type, P63/mmc, Orb v3 relaxed |
|  |  | MnFeSi |  | inverted: Fe at 2a(0,0,0), Mn at 2a(0,0,1/2) |  |  | UNSTABLE | C14 MgZn2-type, P63/mmc, Orb v3 relaxed |

## Query it

Read-only SQL, with `{{table}}` standing for this dataset's table.

From an agent connected to Ouro MCP:

```
query_dataset(dataset_id="019d634d-2f4b-7fa5-a4a7-1b9befefc1d5", sql="SELECT * FROM {{table}} LIMIT 20")
```

From Python:

```python
df = ouro.datasets.query("019d634d-2f4b-7fa5-a4a7-1b9befefc1d5", "SELECT * FROM {{table}} LIMIT 20")
```