Material:

MnCuP

ID:

MMD-3016

Explore database:

Compounds with the same formula: MnCuP (1 entry found)
Compounds with the same elements: Mn-Cu-P (1 entry 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

MnCuP

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)

5.9397

b (Å)

3.5001

c (Å)

7.2470

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

150.660

Density (g/cm3)

6.589

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-147.9 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: MnCuP

1 entry found

Compounds with the same elements: Mn-Cu-P

1 entry found

Binary compounds in Mn-Cu system

2 entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Cu-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.61 μB/cell

Averaged magnetic moment

0.97 μB/atom

Magnetic polarization, Js = μ0Ms

0.90 T (= 716.2 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 0.467461 0.661390 2.79 . .
2 Mn 4c 0.250000 0.032539 0.161390 2.79 . .
3 Mn 4c 0.750000 0.967461 0.838610 2.79 . .
4 Mn 4c 0.250000 0.532539 0.338610 2.79 . .
5 Cu 4c 0.250000 0.636444 0.935124 0.03 . .
6 Cu 4c 0.250000 0.136444 0.564876 0.03 . .
7 Cu 4c 0.750000 0.863556 0.435124 0.03 . .
8 Cu 4c 0.750000 0.363556 0.064876 0.03 . .
9 P 4c 0.250000 0.246435 0.866838 -0.03 . .
10 P 4c 0.250000 0.746435 0.633162 -0.03 . .
11 P 4c 0.750000 0.753565 0.133162 -0.03 . .
12 P 4c 0.750000 0.253565 0.366838 -0.03 . .
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 4.93 .
1 Mn 4c 3 Mn 4c 2.17 .
1 Mn 4c 4 Mn 4c 3.79 .
1 Mn 4c 5 Cu 4c 3.62 .
1 Mn 4c 6 Cu 4c 3.26 .
1 Mn 4c 7 Cu 4c 2.15 .
1 Mn 4c 8 Cu 4c 2.95 .
1 Mn 4c 9 P 4c 3.41 .
1 Mn 4c 10 P 4c 3.13 .
1 Mn 4c 11 P 4c 3.56 .
1 Mn 4c 12 P 4c 2.26 .
2 Mn 4c 3 Mn 4c 3.79 .
2 Mn 4c 4 Mn 4c 2.17 .
2 Mn 4c 5 Cu 4c 2.15 .
2 Mn 4c 6 Cu 4c 2.95 .
2 Mn 4c 7 Cu 4c 3.62 .
2 Mn 4c 8 Cu 4c 3.26 .
2 Mn 4c 9 P 4c 2.26 .
2 Mn 4c 10 P 4c 3.56 .
2 Mn 4c 11 P 4c 3.13 .
2 Mn 4c 12 P 4c 3.41 .
3 Mn 4c 4 Mn 4c 4.93 .
3 Mn 4c 5 Cu 4c 3.26 .
3 Mn 4c 6 Cu 4c 3.62 .
3 Mn 4c 7 Cu 4c 2.95 .
3 Mn 4c 8 Cu 4c 2.15 .
3 Mn 4c 9 P 4c 3.13 .
3 Mn 4c 10 P 4c 3.41 .
3 Mn 4c 11 P 4c 2.26 .
3 Mn 4c 12 P 4c 3.56 .
4 Mn 4c 5 Cu 4c 2.95 .
4 Mn 4c 6 Cu 4c 2.15 .
4 Mn 4c 7 Cu 4c 3.26 .
4 Mn 4c 8 Cu 4c 3.62 .
4 Mn 4c 9 P 4c 3.56 .
4 Mn 4c 10 P 4c 2.26 .
4 Mn 4c 11 P 4c 3.41 .
4 Mn 4c 12 P 4c 3.13 .
5 Cu 4c 6 Cu 4c 3.20 .
5 Cu 4c 7 Cu 4c 4.75 .
5 Cu 4c 8 Cu 4c 3.26 .
5 Cu 4c 9 P 4c 1.45 .
5 Cu 4c 10 P 4c 2.22 .
5 Cu 4c 11 P 4c 3.32 .
5 Cu 4c 12 P 4c 4.52 .
6 Cu 4c 7 Cu 4c 3.26 .
6 Cu 4c 8 Cu 4c 4.75 .
6 Cu 4c 9 P 4c 2.22 .
6 Cu 4c 10 P 4c 1.45 .
6 Cu 4c 11 P 4c 4.52 .
6 Cu 4c 12 P 4c 3.32 .
7 Cu 4c 8 Cu 4c 3.20 .
7 Cu 4c 9 P 4c 4.52 .
7 Cu 4c 10 P 4c 3.32 .
7 Cu 4c 11 P 4c 2.22 .
7 Cu 4c 12 P 4c 1.45 .
8 Cu 4c 9 P 4c 3.32 .
8 Cu 4c 10 P 4c 4.52 .
8 Cu 4c 11 P 4c 1.45 .
8 Cu 4c 12 P 4c 2.22 .
9 P 4c 10 P 4c 2.44 .
9 P 4c 11 P 4c 3.94 .
9 P 4c 12 P 4c 4.69 .
10 P 4c 11 P 4c 4.69 .
10 P 4c 12 P 4c 3.94 .
11 P 4c 12 P 4c 2.44 .
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-20203
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