Material:

NbCoP

ID:

MMD-1967

Explore database:

Compounds with the same formula: NbCoP (1 entry found)
Compounds with the same elements: Nb-Co-P (4 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

NbCoP

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)

6.1474

b (Å)

3.6093

c (Å)

6.9725

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

154.703

Density (g/cm3)

7.849

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-903.9 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: NbCoP

1 entry found

Compounds with the same elements: Nb-Co-P

4 entries found

Binary compounds in Nb-Co system

8 entries found

Binary compounds in Nb-P system

No entries found

Binary compounds in Co-P system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 4c 0.250000 0.525987 0.672683 -0.00 . .
2 Nb 4c 0.250000 0.025987 0.827317 -0.00 . .
3 Nb 4c 0.750000 0.974013 0.172683 -0.00 . .
4 Nb 4c 0.750000 0.474013 0.327317 -0.00 . .
5 Co 4c 0.750000 0.354410 0.938646 -0.00 . .
6 Co 4c 0.250000 0.145590 0.438646 -0.00 . .
7 Co 4c 0.750000 0.854410 0.561354 -0.00 . .
8 Co 4c 0.250000 0.645590 0.061354 -0.00 . .
9 P 4c 0.250000 0.778061 0.379923 0.00 . .
10 P 4c 0.250000 0.278061 0.120077 0.00 . .
11 P 4c 0.750000 0.221939 0.620077 0.00 . .
12 P 4c 0.750000 0.721939 0.879923 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 Nb 4c 2 Nb 4c 2.10 .
1 Nb 4c 3 Nb 4c 4.92 .
1 Nb 4c 4 Nb 4c 3.91 .
1 Nb 4c 5 Co 4c 3.64 .
1 Nb 4c 6 Co 4c 2.13 .
1 Nb 4c 7 Co 4c 3.38 .
1 Nb 4c 8 Co 4c 2.74 .
1 Nb 4c 9 P 4c 2.23 .
1 Nb 4c 10 P 4c 3.25 .
1 Nb 4c 11 P 4c 3.28 .
1 Nb 4c 12 P 4c 3.47 .
2 Nb 4c 3 Nb 4c 3.91 .
2 Nb 4c 4 Nb 4c 4.92 .
2 Nb 4c 5 Co 4c 3.38 .
2 Nb 4c 6 Co 4c 2.74 .
2 Nb 4c 7 Co 4c 3.64 .
2 Nb 4c 8 Co 4c 2.13 .
2 Nb 4c 9 P 4c 3.25 .
2 Nb 4c 10 P 4c 2.23 .
2 Nb 4c 11 P 4c 3.47 .
2 Nb 4c 12 P 4c 3.28 .
3 Nb 4c 4 Nb 4c 2.10 .
3 Nb 4c 5 Co 4c 2.13 .
3 Nb 4c 6 Co 4c 3.64 .
3 Nb 4c 7 Co 4c 2.74 .
3 Nb 4c 8 Co 4c 3.38 .
3 Nb 4c 9 P 4c 3.47 .
3 Nb 4c 10 P 4c 3.28 .
3 Nb 4c 11 P 4c 3.25 .
3 Nb 4c 12 P 4c 2.23 .
4 Nb 4c 5 Co 4c 2.74 .
4 Nb 4c 6 Co 4c 3.38 .
4 Nb 4c 7 Co 4c 2.13 .
4 Nb 4c 8 Co 4c 3.64 .
4 Nb 4c 9 P 4c 3.28 .
4 Nb 4c 10 P 4c 3.47 .
4 Nb 4c 11 P 4c 2.23 .
4 Nb 4c 12 P 4c 3.25 .
5 Co 4c 6 Co 4c 4.71 .
5 Co 4c 7 Co 4c 3.19 .
5 Co 4c 8 Co 4c 3.36 .
5 Co 4c 9 P 4c 4.61 .
5 Co 4c 10 P 4c 3.34 .
5 Co 4c 11 P 4c 2.27 .
5 Co 4c 12 P 4c 1.39 .
6 Co 4c 7 Co 4c 3.36 .
6 Co 4c 8 Co 4c 3.19 .
6 Co 4c 9 P 4c 1.39 .
6 Co 4c 10 P 4c 2.27 .
6 Co 4c 11 P 4c 3.34 .
6 Co 4c 12 P 4c 4.61 .
7 Co 4c 8 Co 4c 4.71 .
7 Co 4c 9 P 4c 3.34 .
7 Co 4c 10 P 4c 4.61 .
7 Co 4c 11 P 4c 1.39 .
7 Co 4c 12 P 4c 2.27 .
8 Co 4c 9 P 4c 2.27 .
8 Co 4c 10 P 4c 1.39 .
8 Co 4c 11 P 4c 4.61 .
8 Co 4c 12 P 4c 3.34 .
9 P 4c 10 P 4c 2.56 .
9 P 4c 11 P 4c 3.85 .
9 P 4c 12 P 4c 4.65 .
10 P 4c 11 P 4c 4.65 .
10 P 4c 12 P 4c 3.85 .
11 P 4c 12 P 4c 2.56 .
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-21449
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