Material:

CrP4

ID:

MMD-3726

Explore database:

Compounds with the same formula: CrP4 (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

15

Hermann-Mauguin

C2/c

Hall

-C 2yc

Point group

2/m

Structure data:

Normalized formula

CrP4

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.1972

b (Å)

10.7590

c (Å)

5.7220

α (deg.)

90.000

β (deg.)

110.427

γ (deg.)

90.000

Volume (Å3)

299.834

Density (g/cm3)

3.896

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-289.8 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrP4

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 4e 0.500000 0.560246 0.250000 0.00 . .
2 Cr 4e 0.000000 0.939754 0.750000 0.00 . .
3 Cr 4e 0.000000 0.060246 0.250000 0.00 . .
4 Cr 4e 0.500000 0.439754 0.750000 0.00 . .
5 P 8f 0.226965 0.718699 0.309066 -0.00 . .
6 P 8f 0.773035 0.718699 0.190934 -0.00 . .
7 P 8f 0.727921 0.910596 0.323709 -0.00 . .
8 P 8f 0.272079 0.910596 0.176291 -0.00 . .
9 P 8f 0.772079 0.589404 0.676291 0.00 . .
10 P 8f 0.227921 0.589404 0.823709 -0.00 . .
11 P 8f 0.726965 0.781301 0.809066 -0.00 . .
12 P 8f 0.273035 0.781301 0.690934 -0.00 . .
13 P 8f 0.726965 0.218699 0.309066 -0.00 . .
14 P 8f 0.273035 0.218699 0.190934 -0.00 . .
15 P 8f 0.227921 0.410596 0.323709 0.00 . .
16 P 8f 0.772079 0.410596 0.176291 -0.00 . .
17 P 8f 0.272079 0.089404 0.676291 -0.00 . .
18 P 8f 0.727921 0.089404 0.823709 -0.00 . .
19 P 8f 0.226965 0.281301 0.809066 -0.00 . .
20 P 8f 0.773035 0.281301 0.690934 -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 4e 2 Cr 4e 5.14 .
1 Cr 4e 3 Cr 4e 5.97 .
1 Cr 4e 4 Cr 4e 3.14 .
1 Cr 4e 5 P 8f 2.32 .
1 Cr 4e 6 P 8f 2.32 .
1 Cr 4e 7 P 8f 3.93 .
1 Cr 4e 8 P 8f 3.93 .
1 Cr 4e 9 P 8f 2.37 .
1 Cr 4e 10 P 8f 2.37 .
1 Cr 4e 11 P 8f 3.83 .
1 Cr 4e 12 P 8f 3.83 .
1 Cr 4e 13 P 8f 3.84 .
1 Cr 4e 14 P 8f 3.84 .
1 Cr 4e 15 P 8f 2.28 .
1 Cr 4e 16 P 8f 2.28 .
1 Cr 4e 17 P 8f 5.92 .
1 Cr 4e 18 P 8f 5.92 .
1 Cr 4e 19 P 8f 3.86 .
1 Cr 4e 20 P 8f 3.86 .
2 Cr 4e 3 Cr 4e 3.14 .
2 Cr 4e 4 Cr 4e 5.97 .
2 Cr 4e 5 P 8f 3.83 .
2 Cr 4e 6 P 8f 3.83 .
2 Cr 4e 7 P 8f 2.37 .
2 Cr 4e 8 P 8f 2.37 .
2 Cr 4e 9 P 8f 3.93 .
2 Cr 4e 10 P 8f 3.93 .
2 Cr 4e 11 P 8f 2.32 .
2 Cr 4e 12 P 8f 2.32 .
2 Cr 4e 13 P 8f 3.86 .
2 Cr 4e 14 P 8f 3.86 .
2 Cr 4e 15 P 8f 5.92 .
2 Cr 4e 16 P 8f 5.92 .
2 Cr 4e 17 P 8f 2.28 .
2 Cr 4e 18 P 8f 2.28 .
2 Cr 4e 19 P 8f 3.84 .
2 Cr 4e 20 P 8f 3.84 .
3 Cr 4e 4 Cr 4e 5.14 .
3 Cr 4e 5 P 8f 3.84 .
3 Cr 4e 6 P 8f 3.84 .
3 Cr 4e 7 P 8f 2.28 .
3 Cr 4e 8 P 8f 2.28 .
3 Cr 4e 9 P 8f 5.92 .
3 Cr 4e 10 P 8f 5.92 .
3 Cr 4e 11 P 8f 3.86 .
3 Cr 4e 12 P 8f 3.86 .
3 Cr 4e 13 P 8f 2.32 .
3 Cr 4e 14 P 8f 2.32 .
3 Cr 4e 15 P 8f 3.93 .
3 Cr 4e 16 P 8f 3.93 .
3 Cr 4e 17 P 8f 2.37 .
3 Cr 4e 18 P 8f 2.37 .
3 Cr 4e 19 P 8f 3.83 .
3 Cr 4e 20 P 8f 3.83 .
4 Cr 4e 5 P 8f 3.86 .
4 Cr 4e 6 P 8f 3.86 .
4 Cr 4e 7 P 8f 5.92 .
4 Cr 4e 8 P 8f 5.92 .
4 Cr 4e 9 P 8f 2.28 .
4 Cr 4e 10 P 8f 2.28 .
4 Cr 4e 11 P 8f 3.84 .
4 Cr 4e 12 P 8f 3.84 .
4 Cr 4e 13 P 8f 3.83 .
4 Cr 4e 14 P 8f 3.83 .
4 Cr 4e 15 P 8f 2.37 .
4 Cr 4e 16 P 8f 2.37 .
4 Cr 4e 17 P 8f 3.93 .
4 Cr 4e 18 P 8f 3.93 .
4 Cr 4e 19 P 8f 2.32 .
4 Cr 4e 20 P 8f 2.32 .
5 P 8f 6 P 8f 2.22 .
5 P 8f 7 P 8f 3.30 .
5 P 8f 8 P 8f 2.24 .
5 P 8f 9 P 8f 3.20 .
5 P 8f 10 P 8f 3.11 .
5 P 8f 11 P 8f 3.19 .
5 P 8f 12 P 8f 2.22 .
5 P 8f 13 P 8f 5.97 .
5 P 8f 14 P 8f 5.44 .
5 P 8f 15 P 8f 3.32 .
5 P 8f 16 P 8f 3.99 .
5 P 8f 17 P 8f 4.48 .
5 P 8f 18 P 8f 5.03 .
5 P 8f 19 P 8f 5.51 .
5 P 8f 20 P 8f 5.54 .
6 P 8f 7 P 8f 2.24 .
6 P 8f 8 P 8f 3.30 .
6 P 8f 9 P 8f 3.11 .
6 P 8f 10 P 8f 3.20 .
6 P 8f 11 P 8f 2.22 .
6 P 8f 12 P 8f 3.19 .
6 P 8f 13 P 8f 5.44 .
6 P 8f 14 P 8f 5.97 .
6 P 8f 15 P 8f 3.99 .
6 P 8f 16 P 8f 3.32 .
6 P 8f 17 P 8f 5.03 .
6 P 8f 18 P 8f 4.48 .
6 P 8f 19 P 8f 5.54 .
6 P 8f 20 P 8f 5.51 .
7 P 8f 8 P 8f 2.22 .
7 P 8f 9 P 8f 3.97 .
7 P 8f 10 P 8f 4.66 .
7 P 8f 11 P 8f 3.11 .
7 P 8f 12 P 8f 3.20 .
7 P 8f 13 P 8f 3.32 .
7 P 8f 14 P 8f 3.99 .
7 P 8f 15 P 8f 5.97 .
7 P 8f 16 P 8f 5.46 .
7 P 8f 17 P 8f 3.43 .
7 P 8f 18 P 8f 3.45 .
7 P 8f 19 P 8f 5.03 .
7 P 8f 20 P 8f 4.48 .
8 P 8f 9 P 8f 4.66 .
8 P 8f 10 P 8f 3.97 .
8 P 8f 11 P 8f 3.20 .
8 P 8f 12 P 8f 3.11 .
8 P 8f 13 P 8f 3.99 .
8 P 8f 14 P 8f 3.32 .
8 P 8f 15 P 8f 5.46 .
8 P 8f 16 P 8f 5.97 .
8 P 8f 17 P 8f 3.45 .
8 P 8f 18 P 8f 3.43 .
8 P 8f 19 P 8f 4.48 .
8 P 8f 20 P 8f 5.03 .
9 P 8f 10 P 8f 2.22 .
9 P 8f 11 P 8f 2.24 .
9 P 8f 12 P 8f 3.30 .
9 P 8f 13 P 8f 4.48 .
9 P 8f 14 P 8f 5.03 .
9 P 8f 15 P 8f 3.43 .
9 P 8f 16 P 8f 3.45 .
9 P 8f 17 P 8f 5.97 .
9 P 8f 18 P 8f 5.46 .
9 P 8f 19 P 8f 3.99 .
9 P 8f 20 P 8f 3.32 .
10 P 8f 11 P 8f 3.30 .
10 P 8f 12 P 8f 2.24 .
10 P 8f 13 P 8f 5.03 .
10 P 8f 14 P 8f 4.48 .
10 P 8f 15 P 8f 3.45 .
10 P 8f 16 P 8f 3.43 .
10 P 8f 17 P 8f 5.46 .
10 P 8f 18 P 8f 5.97 .
10 P 8f 19 P 8f 3.32 .
10 P 8f 20 P 8f 3.99 .
11 P 8f 12 P 8f 2.22 .
11 P 8f 13 P 8f 5.51 .
11 P 8f 14 P 8f 5.54 .
11 P 8f 15 P 8f 5.03 .
11 P 8f 16 P 8f 4.48 .
11 P 8f 17 P 8f 3.99 .
11 P 8f 18 P 8f 3.32 .
11 P 8f 19 P 8f 5.97 .
11 P 8f 20 P 8f 5.44 .
12 P 8f 13 P 8f 5.54 .
12 P 8f 14 P 8f 5.51 .
12 P 8f 15 P 8f 4.48 .
12 P 8f 16 P 8f 5.03 .
12 P 8f 17 P 8f 3.32 .
12 P 8f 18 P 8f 3.99 .
12 P 8f 19 P 8f 5.44 .
12 P 8f 20 P 8f 5.97 .
13 P 8f 14 P 8f 2.22 .
13 P 8f 15 P 8f 3.30 .
13 P 8f 16 P 8f 2.24 .
13 P 8f 17 P 8f 3.20 .
13 P 8f 18 P 8f 3.11 .
13 P 8f 19 P 8f 3.19 .
13 P 8f 20 P 8f 2.22 .
14 P 8f 15 P 8f 2.24 .
14 P 8f 16 P 8f 3.30 .
14 P 8f 17 P 8f 3.11 .
14 P 8f 18 P 8f 3.20 .
14 P 8f 19 P 8f 2.22 .
14 P 8f 20 P 8f 3.19 .
15 P 8f 16 P 8f 2.22 .
15 P 8f 17 P 8f 3.97 .
15 P 8f 18 P 8f 4.66 .
15 P 8f 19 P 8f 3.11 .
15 P 8f 20 P 8f 3.20 .
16 P 8f 17 P 8f 4.66 .
16 P 8f 18 P 8f 3.97 .
16 P 8f 19 P 8f 3.20 .
16 P 8f 20 P 8f 3.11 .
17 P 8f 18 P 8f 2.22 .
17 P 8f 19 P 8f 2.24 .
17 P 8f 20 P 8f 3.30 .
18 P 8f 19 P 8f 3.30 .
18 P 8f 20 P 8f 2.24 .
19 P 8f 20 P 8f 2.22 .
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-7302
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