Material:

MnCuAs

ID:

MMD-3013

Explore database:

Compounds with the same formula: MnCuAs (2 entries found)
Compounds with the same elements: Mn-Cu-As (2 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

MnCuAs

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.2569

b (Å)

3.6933

c (Å)

7.6046

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

175.734

Density (g/cm3)

7.310

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

31.4 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: MnCuAs

2 entries found

Compounds with the same elements: Mn-Cu-As

2 entries found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Mn-As system

10 entries found

Binary compounds in Cu-As system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.28 μB/cell

Averaged magnetic moment

1.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.95 T (= 756.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4c 0.750000 0.956365 0.836386 3.44 . .
2 Mn 4c 0.250000 0.043635 0.163614 3.44 . .
3 Mn 4c 0.750000 0.456365 0.663614 3.44 . .
4 Mn 4c 0.250000 0.543635 0.336386 3.44 . .
5 Cu 4c 0.750000 0.863968 0.440425 0.03 . .
6 Cu 4c 0.250000 0.136032 0.559575 0.03 . .
7 Cu 4c 0.750000 0.363968 0.059575 0.03 . .
8 Cu 4c 0.250000 0.636032 0.940425 0.03 . .
9 As 4c 0.750000 0.252252 0.363316 -0.02 . .
10 As 4c 0.250000 0.747748 0.636684 -0.02 . .
11 As 4c 0.750000 0.752252 0.136684 -0.02 . .
12 As 4c 0.250000 0.247748 0.863316 -0.02 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Mn 4c 2 Mn 4c 4.01 .
1 Mn 4c 3 Mn 4c 2.27 .
1 Mn 4c 4 Mn 4c 5.15 .
1 Mn 4c 5 Cu 4c 3.03 .
1 Mn 4c 6 Cu 4c 3.83 .
1 Mn 4c 7 Cu 4c 2.27 .
1 Mn 4c 8 Cu 4c 3.44 .
1 Mn 4c 9 As 4c 3.76 .
1 Mn 4c 10 As 4c 3.56 .
1 Mn 4c 11 As 4c 2.40 .
1 Mn 4c 12 As 4c 3.31 .
2 Mn 4c 3 Mn 4c 5.15 .
2 Mn 4c 4 Mn 4c 2.27 .
2 Mn 4c 5 Cu 4c 3.83 .
2 Mn 4c 6 Cu 4c 3.03 .
2 Mn 4c 7 Cu 4c 3.44 .
2 Mn 4c 8 Cu 4c 2.27 .
2 Mn 4c 9 As 4c 3.56 .
2 Mn 4c 10 As 4c 3.76 .
2 Mn 4c 11 As 4c 3.31 .
2 Mn 4c 12 As 4c 2.40 .
3 Mn 4c 4 Mn 4c 4.01 .
3 Mn 4c 5 Cu 4c 2.27 .
3 Mn 4c 6 Cu 4c 3.44 .
3 Mn 4c 7 Cu 4c 3.03 .
3 Mn 4c 8 Cu 4c 3.83 .
3 Mn 4c 9 As 4c 2.40 .
3 Mn 4c 10 As 4c 3.31 .
3 Mn 4c 11 As 4c 3.76 .
3 Mn 4c 12 As 4c 3.56 .
4 Mn 4c 5 Cu 4c 3.44 .
4 Mn 4c 6 Cu 4c 2.27 .
4 Mn 4c 7 Cu 4c 3.83 .
4 Mn 4c 8 Cu 4c 3.03 .
4 Mn 4c 9 As 4c 3.31 .
4 Mn 4c 10 As 4c 2.40 .
4 Mn 4c 11 As 4c 3.56 .
4 Mn 4c 12 As 4c 3.76 .
5 Cu 4c 6 Cu 4c 3.41 .
5 Cu 4c 7 Cu 4c 3.43 .
5 Cu 4c 8 Cu 4c 5.00 .
5 Cu 4c 9 As 4c 1.55 .
5 Cu 4c 10 As 4c 3.49 .
5 Cu 4c 11 As 4c 2.35 .
5 Cu 4c 12 As 4c 4.71 .
6 Cu 4c 7 Cu 4c 5.00 .
6 Cu 4c 8 Cu 4c 3.43 .
6 Cu 4c 9 As 4c 3.49 .
6 Cu 4c 10 As 4c 1.55 .
6 Cu 4c 11 As 4c 4.71 .
6 Cu 4c 12 As 4c 2.35 .
7 Cu 4c 8 Cu 4c 3.41 .
7 Cu 4c 9 As 4c 2.35 .
7 Cu 4c 10 As 4c 4.71 .
7 Cu 4c 11 As 4c 1.55 .
7 Cu 4c 12 As 4c 3.49 .
8 Cu 4c 9 As 4c 4.71 .
8 Cu 4c 10 As 4c 2.35 .
8 Cu 4c 11 As 4c 3.49 .
8 Cu 4c 12 As 4c 1.55 .
9 As 4c 10 As 4c 4.18 .
9 As 4c 11 As 4c 2.53 .
9 As 4c 12 As 4c 4.92 .
10 As 4c 11 As 4c 4.92 .
10 As 4c 12 As 4c 2.53 .
11 As 4c 12 As 4c 4.18 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-20107
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