Material:

Cr12P7

ID:

MMD-3712

Explore database:

Compounds with the same formula: Cr12P7 (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

hexagonal

Space group number

174

Hermann-Mauguin

P-6

Hall

P -6

Point group

-6

Structure data:

Normalized formula

Cr12P7

The number of formula units per unit cell

1

The total number of atoms per unit cell

19

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

9.0182

b (Å)

9.0182

c (Å)

3.2151

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

226.443

Density (g/cm3)

6.165

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-416.8 meV/atom

Formation energy above hull

30.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr12P7

1 entry found

Compounds with the same elements: Cr-P

6 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.86 μB/cell

Averaged magnetic moment

0.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.20 T (= 159.2 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 Cr 3j 0.375903 0.507885 0.000000 -0.11 . .
2 Cr 3j 0.131982 0.624097 0.000000 -0.11 . .
3 Cr 3j 0.492115 0.868018 0.000000 -0.11 . .
4 Cr 3j 0.015743 0.264460 0.000000 -0.37 . .
5 Cr 3j 0.248717 0.984257 0.000000 -0.37 . .
6 Cr 3j 0.735540 0.751283 0.000000 -0.37 . .
7 Cr 3k 0.509330 0.140265 0.500000 -0.30 . .
8 Cr 3k 0.630935 0.490670 0.500000 -0.30 . .
9 Cr 3k 0.859735 0.369065 0.500000 -0.30 . .
10 Cr 3k 0.793838 0.016581 0.500000 1.89 . .
11 Cr 3k 0.222743 0.206162 0.500000 1.89 . .
12 Cr 3k 0.983419 0.777257 0.500000 1.89 . .
13 P 1a 0.000000 0.000000 0.000000 -0.03 . .
14 P 3j 0.448777 0.289016 0.000000 -0.00 . .
15 P 3j 0.840239 0.551223 0.000000 -0.00 . .
16 P 3j 0.710984 0.159761 0.000000 -0.00 . .
17 P 3k 0.169095 0.457497 0.500000 0.01 . .
18 P 3k 0.288401 0.830905 0.500000 0.01 . .
19 P 3k 0.542503 0.711599 0.500000 0.01 . .
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 3j 2 Cr 3j 2.87 .
1 Cr 3j 3 Cr 3j 2.87 .
1 Cr 3j 4 Cr 3j 2.87 .
1 Cr 3j 5 Cr 3j 4.27 .
1 Cr 3j 6 Cr 3j 2.87 .
1 Cr 3j 7 Cr 3k 4.36 .
1 Cr 3j 8 Cr 3k 2.87 .
1 Cr 3j 9 Cr 3k 4.47 .
1 Cr 3j 10 Cr 3k 4.53 .
1 Cr 3j 11 Cr 3k 2.85 .
1 Cr 3j 12 Cr 3k 5.02 .
1 Cr 3j 13 P 1a 4.12 .
1 Cr 3j 14 P 3j 2.37 .
1 Cr 3j 15 P 3j 4.01 .
1 Cr 3j 16 P 3j 5.09 .
1 Cr 3j 17 P 3k 2.33 .
1 Cr 3j 18 P 3k 3.74 .
1 Cr 3j 19 P 3k 2.34 .
2 Cr 3j 3 Cr 3j 2.87 .
2 Cr 3j 4 Cr 3j 2.87 .
2 Cr 3j 5 Cr 3j 2.87 .
2 Cr 3j 6 Cr 3j 4.27 .
2 Cr 3j 7 Cr 3k 4.47 .
2 Cr 3j 8 Cr 3k 4.36 .
2 Cr 3j 9 Cr 3k 2.87 .
2 Cr 3j 10 Cr 3k 5.02 .
2 Cr 3j 11 Cr 3k 4.53 .
2 Cr 3j 12 Cr 3k 2.85 .
2 Cr 3j 13 P 1a 4.12 .
2 Cr 3j 14 P 3j 5.09 .
2 Cr 3j 15 P 3j 2.37 .
2 Cr 3j 16 P 3j 4.01 .
2 Cr 3j 17 P 3k 2.34 .
2 Cr 3j 18 P 3k 2.33 .
2 Cr 3j 19 P 3k 3.74 .
3 Cr 3j 4 Cr 3j 4.27 .
3 Cr 3j 5 Cr 3j 2.87 .
3 Cr 3j 6 Cr 3j 2.87 .
3 Cr 3j 7 Cr 3k 2.87 .
3 Cr 3j 8 Cr 3k 4.47 .
3 Cr 3j 9 Cr 3k 4.36 .
3 Cr 3j 10 Cr 3k 2.85 .
3 Cr 3j 11 Cr 3k 5.02 .
3 Cr 3j 12 Cr 3k 4.53 .
3 Cr 3j 13 P 1a 4.12 .
3 Cr 3j 14 P 3j 4.01 .
3 Cr 3j 15 P 3j 5.09 .
3 Cr 3j 16 P 3j 2.37 .
3 Cr 3j 17 P 3k 3.74 .
3 Cr 3j 18 P 3k 2.34 .
3 Cr 3j 19 P 3k 2.33 .
4 Cr 3j 5 Cr 3j 4.01 .
4 Cr 3j 6 Cr 3j 4.01 .
4 Cr 3j 7 Cr 3k 4.42 .
4 Cr 3j 8 Cr 3k 5.09 .
4 Cr 3j 9 Cr 3k 2.60 .
4 Cr 3j 10 Cr 3k 2.67 .
4 Cr 3j 11 Cr 3k 2.71 .
4 Cr 3j 12 Cr 3k 4.55 .
4 Cr 3j 13 P 1a 2.32 .
4 Cr 3j 14 P 3j 3.80 .
4 Cr 3j 15 P 3j 3.64 .
4 Cr 3j 16 P 3j 2.42 .
4 Cr 3j 17 P 3k 2.26 .
4 Cr 3j 18 P 3k 4.71 .
4 Cr 3j 19 P 3k 4.72 .
5 Cr 3j 6 Cr 3j 4.01 .
5 Cr 3j 7 Cr 3k 2.60 .
5 Cr 3j 8 Cr 3k 4.42 .
5 Cr 3j 9 Cr 3k 5.09 .
5 Cr 3j 10 Cr 3k 4.55 .
5 Cr 3j 11 Cr 3k 2.67 .
5 Cr 3j 12 Cr 3k 2.71 .
5 Cr 3j 13 P 1a 2.32 .
5 Cr 3j 14 P 3j 2.42 .
5 Cr 3j 15 P 3j 3.80 .
5 Cr 3j 16 P 3j 3.64 .
5 Cr 3j 17 P 3k 4.72 .
5 Cr 3j 18 P 3k 2.26 .
5 Cr 3j 19 P 3k 4.71 .
6 Cr 3j 7 Cr 3k 5.09 .
6 Cr 3j 8 Cr 3k 2.60 .
6 Cr 3j 9 Cr 3k 4.42 .
6 Cr 3j 10 Cr 3k 2.71 .
6 Cr 3j 11 Cr 3k 4.55 .
6 Cr 3j 12 Cr 3k 2.67 .
6 Cr 3j 13 P 1a 2.32 .
6 Cr 3j 14 P 3j 3.64 .
6 Cr 3j 15 P 3j 2.42 .
6 Cr 3j 16 P 3j 3.80 .
6 Cr 3j 17 P 3k 4.71 .
6 Cr 3j 18 P 3k 4.72 .
6 Cr 3j 19 P 3k 2.26 .
7 Cr 3k 8 Cr 3k 2.78 .
7 Cr 3k 9 Cr 3k 2.78 .
7 Cr 3k 10 Cr 3k 3.27 .
7 Cr 3k 11 Cr 3k 2.93 .
7 Cr 3k 12 Cr 3k 4.21 .
7 Cr 3k 13 P 1a 4.41 .
7 Cr 3k 14 P 3j 2.33 .
7 Cr 3k 15 P 3j 3.76 .
7 Cr 3k 16 P 3j 2.37 .
7 Cr 3k 17 P 3k 5.14 .
7 Cr 3k 18 P 3k 2.49 .
7 Cr 3k 19 P 3k 4.02 .
8 Cr 3k 9 Cr 3k 2.78 .
8 Cr 3k 10 Cr 3k 4.21 .
8 Cr 3k 11 Cr 3k 3.27 .
8 Cr 3k 12 Cr 3k 2.93 .
8 Cr 3k 13 P 1a 4.41 .
8 Cr 3k 14 P 3j 2.37 .
8 Cr 3k 15 P 3j 2.33 .
8 Cr 3k 16 P 3j 3.76 .
8 Cr 3k 17 P 3k 4.02 .
8 Cr 3k 18 P 3k 5.14 .
8 Cr 3k 19 P 3k 2.49 .
9 Cr 3k 10 Cr 3k 2.93 .
9 Cr 3k 11 Cr 3k 4.21 .
9 Cr 3k 12 Cr 3k 3.27 .
9 Cr 3k 13 P 1a 4.41 .
9 Cr 3k 14 P 3j 3.76 .
9 Cr 3k 15 P 3j 2.37 .
9 Cr 3k 16 P 3j 2.33 .
9 Cr 3k 17 P 3k 2.49 .
9 Cr 3k 18 P 3k 4.02 .
9 Cr 3k 19 P 3k 5.14 .
10 Cr 3k 11 Cr 3k 3.36 .
10 Cr 3k 12 Cr 3k 3.36 .
10 Cr 3k 13 P 1a 2.52 .
10 Cr 3k 14 P 3j 5.09 .
10 Cr 3k 15 P 3j 4.70 .
10 Cr 3k 16 P 3j 2.40 .
10 Cr 3k 17 P 3k 3.72 .
10 Cr 3k 18 P 3k 3.99 .
10 Cr 3k 19 P 3k 2.54 .
11 Cr 3k 12 Cr 3k 3.36 .
11 Cr 3k 13 P 1a 2.52 .
11 Cr 3k 14 P 3j 2.40 .
11 Cr 3k 15 P 3j 5.09 .
11 Cr 3k 16 P 3j 4.70 .
11 Cr 3k 17 P 3k 2.54 .
11 Cr 3k 18 P 3k 3.72 .
11 Cr 3k 19 P 3k 3.99 .
12 Cr 3k 13 P 1a 2.52 .
12 Cr 3k 14 P 3j 4.70 .
12 Cr 3k 15 P 3j 2.40 .
12 Cr 3k 16 P 3j 5.09 .
12 Cr 3k 17 P 3k 3.99 .
12 Cr 3k 18 P 3k 2.54 .
12 Cr 3k 19 P 3k 3.72 .
13 P 1a 14 P 3j 3.55 .
13 P 1a 15 P 3j 3.55 .
13 P 1a 16 P 3j 3.55 .
13 P 1a 17 P 3k 3.95 .
13 P 1a 18 P 3k 3.95 .
13 P 1a 19 P 3k 3.95 .
14 P 3j 15 P 3j 3.12 .
14 P 3j 16 P 3j 3.12 .
14 P 3j 17 P 3k 3.88 .
14 P 3j 18 P 3k 3.97 .
14 P 3j 19 P 3k 3.82 .
15 P 3j 16 P 3j 3.12 .
15 P 3j 17 P 3k 3.82 .
15 P 3j 18 P 3k 3.88 .
15 P 3j 19 P 3k 3.97 .
16 P 3j 17 P 3k 3.97 .
16 P 3j 18 P 3k 3.82 .
16 P 3j 19 P 3k 3.88 .
17 P 3k 18 P 3k 2.98 .
17 P 3k 19 P 3k 2.98 .
18 P 3k 19 P 3k 2.98 .
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-505626
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