Material:

ScCoP

ID:

MMD-1745

Explore database:

Compounds with the same formula: ScCoP (1 entry found)
Compounds with the same elements: Sc-Co-P (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

ScCoP

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)

6.2763

b (Å)

3.7582

c (Å)

7.0246

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

165.692

Density (g/cm3)

5.406

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1146.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: ScCoP

1 entry found

Compounds with the same elements: Sc-Co-P

2 entries found

Binary compounds in Sc-Co system

4 entries found

Binary compounds in Sc-P system

No entries found

Binary compounds in Co-P system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 Sc 4c 0.250000 0.018551 0.816295 0.00 . .
2 Sc 4c 0.250000 0.518551 0.683705 0.00 . .
3 Sc 4c 0.750000 0.981449 0.183705 0.00 . .
4 Sc 4c 0.750000 0.481449 0.316295 0.00 . .
5 Co 4c 0.250000 0.146943 0.439707 0.00 . .
6 Co 4c 0.250000 0.646943 0.060293 0.00 . .
7 Co 4c 0.750000 0.853057 0.560293 0.00 . .
8 Co 4c 0.750000 0.353057 0.939707 0.00 . .
9 P 4c 0.250000 0.279166 0.116154 0.00 . .
10 P 4c 0.250000 0.779166 0.383846 0.00 . .
11 P 4c 0.750000 0.720834 0.883846 0.00 . .
12 P 4c 0.750000 0.220834 0.616154 0.00 . .
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 Sc 4c 2 Sc 4c 2.10 .
1 Sc 4c 3 Sc 4c 4.07 .
1 Sc 4c 4 Sc 4c 5.02 .
1 Sc 4c 5 Co 4c 2.69 .
1 Sc 4c 6 Co 4c 2.21 .
1 Sc 4c 7 Co 4c 3.67 .
1 Sc 4c 8 Co 4c 3.49 .
1 Sc 4c 9 P 4c 2.32 .
1 Sc 4c 10 P 4c 3.17 .
1 Sc 4c 11 P 4c 3.37 .
1 Sc 4c 12 P 4c 3.52 .
2 Sc 4c 3 Sc 4c 5.02 .
2 Sc 4c 4 Sc 4c 4.07 .
2 Sc 4c 5 Co 4c 2.21 .
2 Sc 4c 6 Co 4c 2.69 .
2 Sc 4c 7 Co 4c 3.49 .
2 Sc 4c 8 Co 4c 3.67 .
2 Sc 4c 9 P 4c 3.17 .
2 Sc 4c 10 P 4c 2.32 .
2 Sc 4c 11 P 4c 3.52 .
2 Sc 4c 12 P 4c 3.37 .
3 Sc 4c 4 Sc 4c 2.10 .
3 Sc 4c 5 Co 4c 3.67 .
3 Sc 4c 6 Co 4c 3.49 .
3 Sc 4c 7 Co 4c 2.69 .
3 Sc 4c 8 Co 4c 2.21 .
3 Sc 4c 9 P 4c 3.37 .
3 Sc 4c 10 P 4c 3.52 .
3 Sc 4c 11 P 4c 2.32 .
3 Sc 4c 12 P 4c 3.17 .
4 Sc 4c 5 Co 4c 3.49 .
4 Sc 4c 6 Co 4c 3.67 .
4 Sc 4c 7 Co 4c 2.21 .
4 Sc 4c 8 Co 4c 2.69 .
4 Sc 4c 9 P 4c 3.52 .
4 Sc 4c 10 P 4c 3.37 .
4 Sc 4c 11 P 4c 3.17 .
4 Sc 4c 12 P 4c 2.32 .
5 Co 4c 6 Co 4c 3.26 .
5 Co 4c 7 Co 4c 3.43 .
5 Co 4c 8 Co 4c 4.77 .
5 Co 4c 9 P 4c 2.33 .
5 Co 4c 10 P 4c 1.44 .
5 Co 4c 11 P 4c 4.71 .
5 Co 4c 12 P 4c 3.39 .
6 Co 4c 7 Co 4c 4.77 .
6 Co 4c 8 Co 4c 3.43 .
6 Co 4c 9 P 4c 1.44 .
6 Co 4c 10 P 4c 2.33 .
6 Co 4c 11 P 4c 3.39 .
6 Co 4c 12 P 4c 4.71 .
7 Co 4c 8 Co 4c 3.26 .
7 Co 4c 9 P 4c 4.71 .
7 Co 4c 10 P 4c 3.39 .
7 Co 4c 11 P 4c 2.33 .
7 Co 4c 12 P 4c 1.44 .
8 Co 4c 9 P 4c 3.39 .
8 Co 4c 10 P 4c 4.71 .
8 Co 4c 11 P 4c 1.44 .
8 Co 4c 12 P 4c 2.33 .
9 P 4c 10 P 4c 2.66 .
9 P 4c 11 P 4c 3.91 .
9 P 4c 12 P 4c 4.72 .
10 P 4c 11 P 4c 4.72 .
10 P 4c 12 P 4c 3.91 .
11 P 4c 12 P 4c 2.66 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1103160
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