Material:

CrP2

ID:

MMD-3725

Explore database:

Compounds with the same formula: CrP2 (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

CrP2

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)

8.1815

b (Å)

3.0076

c (Å)

7.0974

α (deg.)

90.000

β (deg.)

119.451

γ (deg.)

90.000

Volume (Å3)

152.077

Density (g/cm3)

4.977

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-438.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrP2

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 4i 0.157253 0.000000 0.704680 0.00 . .
2 Cr 4i 0.842747 0.000000 0.295320 0.00 . .
3 Cr 4i 0.657253 0.500000 0.704680 -0.00 . .
4 Cr 4i 0.342747 0.500000 0.295320 -0.00 . .
5 P 4i 0.355625 0.500000 0.971365 0.00 . .
6 P 4i 0.644375 0.500000 0.028635 0.00 . .
7 P 4i 0.101434 0.500000 0.400863 -0.00 . .
8 P 4i 0.898566 0.500000 0.599137 -0.00 . .
9 P 4i 0.855625 0.000000 0.971365 0.00 . .
10 P 4i 0.144375 0.000000 0.028635 0.00 . .
11 P 4i 0.601434 0.000000 0.400863 -0.00 . .
12 P 4i 0.398566 0.000000 0.599137 -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 4i 2 Cr 4i 2.78 .
1 Cr 4i 3 Cr 4i 4.36 .
1 Cr 4i 4 Cr 4i 3.99 .
1 Cr 4i 5 P 4i 2.34 .
1 Cr 4i 6 P 4i 3.80 .
1 Cr 4i 7 P 4i 2.48 .
1 Cr 4i 8 P 4i 2.40 .
1 Cr 4i 9 P 4i 3.78 .
1 Cr 4i 10 P 4i 2.35 .
1 Cr 4i 11 P 4i 3.96 .
1 Cr 4i 12 P 4i 2.43 .
2 Cr 4i 3 Cr 4i 3.99 .
2 Cr 4i 4 Cr 4i 4.36 .
2 Cr 4i 5 P 4i 3.80 .
2 Cr 4i 6 P 4i 2.34 .
2 Cr 4i 7 P 4i 2.40 .
2 Cr 4i 8 P 4i 2.48 .
2 Cr 4i 9 P 4i 2.35 .
2 Cr 4i 10 P 4i 3.78 .
2 Cr 4i 11 P 4i 2.43 .
2 Cr 4i 12 P 4i 3.96 .
3 Cr 4i 4 Cr 4i 2.78 .
3 Cr 4i 5 P 4i 3.78 .
3 Cr 4i 6 P 4i 2.35 .
3 Cr 4i 7 P 4i 3.96 .
3 Cr 4i 8 P 4i 2.43 .
3 Cr 4i 9 P 4i 2.34 .
3 Cr 4i 10 P 4i 3.80 .
3 Cr 4i 11 P 4i 2.48 .
3 Cr 4i 12 P 4i 2.40 .
4 Cr 4i 5 P 4i 2.35 .
4 Cr 4i 6 P 4i 3.78 .
4 Cr 4i 7 P 4i 2.43 .
4 Cr 4i 8 P 4i 3.96 .
4 Cr 4i 9 P 4i 3.80 .
4 Cr 4i 10 P 4i 2.34 .
4 Cr 4i 11 P 4i 2.40 .
4 Cr 4i 12 P 4i 2.48 .
5 P 4i 6 P 4i 2.19 .
5 P 4i 7 P 4i 3.53 .
5 P 4i 8 P 4i 3.35 .
5 P 4i 9 P 4i 4.36 .
5 P 4i 10 P 4i 2.47 .
5 P 4i 11 P 4i 3.09 .
5 P 4i 12 P 4i 3.21 .
6 P 4i 7 P 4i 3.35 .
6 P 4i 8 P 4i 3.53 .
6 P 4i 9 P 4i 2.47 .
6 P 4i 10 P 4i 4.36 .
6 P 4i 11 P 4i 3.21 .
6 P 4i 12 P 4i 3.09 .
7 P 4i 8 P 4i 2.65 .
7 P 4i 9 P 4i 3.09 .
7 P 4i 10 P 4i 3.21 .
7 P 4i 11 P 4i 4.36 .
7 P 4i 12 P 4i 2.61 .
8 P 4i 9 P 4i 3.21 .
8 P 4i 10 P 4i 3.09 .
8 P 4i 11 P 4i 2.61 .
8 P 4i 12 P 4i 4.36 .
9 P 4i 10 P 4i 2.19 .
9 P 4i 11 P 4i 3.53 .
9 P 4i 12 P 4i 3.35 .
10 P 4i 11 P 4i 3.35 .
10 P 4i 12 P 4i 3.53 .
11 P 4i 12 P 4i 2.65 .
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-7291
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