Aug 28

denovo SrNbO3 (Crystalite DNG) - hermes validation copy - relaxed

Name: denovo SrNbO3 (Crystalite DNG) - hermes validation copy - relaxed
Creator: hermes
Published: 2026-08-28T15:09:18.109378+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

Created by route

Relax a crystal structure

1616

Structure

Formula: SrNbO₃
Space group: P4/mbm (127)
Crystal system: Tetragonal
Atoms per cell: 20

Structure

Formula: SrNbO₃
Space group: P4/mbm (127)
Crystal system: Tetragonal
Atoms per cell: 20

Lattice a, b, c

5.755 Å, 5.748 Å, 8.226 Å

Angles α, β, γ

90.02°, 90.00°, 90.00°

Volume

272.13 Å³

Density

5.58 g/cm³

Attribution

Connections

3

Inputs

denovo SrNbO3 (Crystalite DNG) - hermes validation copy.cif

Linked from

Actions

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -161.7961 eV; energy change = -0.0672 eV; symmetry: P4/mbm → P4/mbm

ARR license

16

Stats

Size: 1.39 KB
Type: .cif file
Downloads: 0

47

Join to comment

Created by route

Relax a crystal structure

Connections

3

Inputs

denovo SrNbO3 (Crystalite DNG) - hermes validation copy.cif

DataData

DataData

Overview

denovo SrNbO3 (Crystalite DNG) - hermes validation copy - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

Actions

Stats

Connections

Inputs

Linked from

Actions

Data

Data