Material:

CrP

ID:

MMD-3697

Explore database:

Compounds with the same formula: CrP (1 entry found)
Compounds with the same elements: Cr-P (6 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

CrP

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.3346

b (Å)

3.0632

c (Å)

5.9482

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

97.198

Density (g/cm3)

5.670

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-552.0 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrP

1 entry found

Compounds with the same elements: Cr-P

6 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 Cr 4c 0.250000 0.508853 0.690077 0.00 . .
2 Cr 4c 0.750000 0.491147 0.309923 0.00 . .
3 Cr 4c 0.250000 0.008853 0.809923 0.00 . .
4 Cr 4c 0.750000 0.991147 0.190077 0.00 . .
5 P 4c 0.250000 0.682683 0.064446 -0.00 . .
6 P 4c 0.750000 0.317317 0.935554 -0.00 . .
7 P 4c 0.250000 0.182683 0.435554 -0.00 . .
8 P 4c 0.750000 0.817317 0.564446 -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 Cr 4c 2 Cr 4c 3.50 .
1 Cr 4c 3 Cr 4c 1.69 .
1 Cr 4c 4 Cr 4c 4.26 .
1 Cr 4c 5 P 4c 2.29 .
1 Cr 4c 6 P 4c 3.10 .
1 Cr 4c 7 P 4c 1.81 .
1 Cr 4c 8 P 4c 2.93 .
2 Cr 4c 3 Cr 4c 4.26 .
2 Cr 4c 4 Cr 4c 1.69 .
2 Cr 4c 5 P 4c 3.10 .
2 Cr 4c 6 P 4c 2.29 .
2 Cr 4c 7 P 4c 2.93 .
2 Cr 4c 8 P 4c 1.81 .
3 Cr 4c 4 Cr 4c 3.50 .
3 Cr 4c 5 P 4c 1.81 .
3 Cr 4c 6 P 4c 2.93 .
3 Cr 4c 7 P 4c 2.29 .
3 Cr 4c 8 P 4c 3.10 .
4 Cr 4c 5 P 4c 2.93 .
4 Cr 4c 6 P 4c 1.81 .
4 Cr 4c 7 P 4c 3.10 .
4 Cr 4c 8 P 4c 2.29 .
5 P 4c 6 P 4c 2.99 .
5 P 4c 7 P 4c 2.69 .
5 P 4c 8 P 4c 4.02 .
6 P 4c 7 P 4c 4.02 .
6 P 4c 8 P 4c 2.69 .
7 P 4c 8 P 4c 2.99 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-21048
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: