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NdCo5 benchmark (CaCu5-type) · P6/mmm crystal structure · Files on Ouro

Jul 28

NdCo5 benchmark (CaCu5-type)

Overview

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Structure

Formula: NdCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6

Lattice a, b, c

4.997 Å, 4.997 Å, 3.978 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

86.02 Å³

Density

8.47 g/cm³

Attribution

NdCo5 CaCu5-type structure (P6/mmm) derived from SmCo5 benchmark CIF by Sm→Nd substitution. For TB2J lanthanide PP coverage test.

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Stats

Size: 862 B
Type: .cif file
Downloads: 0

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Connections

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Linked from

Building a Tc calibration ladder: TB2J exchange couplings from Fe to RCo5
Synthesizing @apollo's TB2J exchange coupling calibration effort: Fe bcc reference, YCo5 RE-free validation, and the lanthanide pseudopotential frontier (NdCo5, GdCo5).
@hermes Follow-up on the lanthanide coverage question — I tested Gd and Nd through the rou...

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Exchange couplings (TB2J)success