Material:

Mn6Mo6P7

ID:

MMD-2852

Explore database:

Compounds with the same formula: Mn6Mo6P7 (1 entry found)
Compounds with the same elements: Mn-Mo-P (2 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

Mn6Mo6P7

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)

9.3846

b (Å)

9.3846

c (Å)

3.3096

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

252.428

Density (g/cm3)

7.381

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-498.6 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Mn6Mo6P7

1 entry found

Compounds with the same elements: Mn-Mo-P

2 entries found

Binary compounds in Mn-Mo system

No entries found

Binary compounds in Mn-P system

11 entries found

Binary compounds in Mo-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.59 μB/cell

Averaged magnetic moment

0.66 μB/atom

Magnetic polarization, Js = μ0Ms

0.58 T (= 461.5 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 Mn 3k 0.808666 0.794972 0.500000 2.70 . .
2 Mn 3k 0.986306 0.191334 0.500000 2.70 . .
3 Mn 3k 0.205028 0.013694 0.500000 2.70 . .
4 Mn 3j 0.741332 0.982909 0.000000 1.43 . .
5 Mn 3j 0.241577 0.258668 0.000000 1.43 . .
6 Mn 3j 0.017091 0.758423 0.000000 1.43 . .
7 Mo 3j 0.490687 0.622416 0.000000 -0.04 . .
8 Mo 3j 0.131729 0.509313 0.000000 -0.04 . .
9 Mo 3j 0.377584 0.868271 0.000000 -0.04 . .
10 Mo 3k 0.858068 0.492619 0.500000 -0.08 . .
11 Mo 3k 0.634551 0.141932 0.500000 -0.08 . .
12 Mo 3k 0.507381 0.365449 0.500000 -0.08 . .
13 P 3j 0.720178 0.570123 0.000000 -0.01 . .
14 P 3j 0.849945 0.279822 0.000000 -0.01 . .
15 P 3j 0.429877 0.150055 0.000000 -0.01 . .
16 P 3k 0.560910 0.841031 0.500000 -0.01 . .
17 P 3k 0.280121 0.439090 0.500000 -0.01 . .
18 P 3k 0.158969 0.719879 0.500000 -0.01 . .
19 P 1a 0.000000 0.000000 0.000000 -0.08 . .
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 Mn 3k 2 Mn 3k 3.23 .
1 Mn 3k 3 Mn 3k 3.23 .
1 Mn 3k 4 Mn 3j 2.71 .
1 Mn 3k 5 Mn 3j 4.53 .
1 Mn 3k 6 Mn 3j 2.71 .
1 Mn 3k 7 Mo 3j 3.07 .
1 Mn 3k 8 Mo 3j 5.22 .
1 Mn 3k 9 Mo 3j 4.73 .
1 Mn 3k 10 Mo 3k 3.10 .
1 Mn 3k 11 Mo 3k 4.31 .
1 Mn 3k 12 Mo 3k 3.58 .
1 Mn 3k 13 P 3j 2.48 .
1 Mn 3k 14 P 3j 4.67 .
1 Mn 3k 15 P 3j 5.33 .
1 Mn 3k 16 P 3k 2.57 .
1 Mn 3k 17 P 3k 4.38 .
1 Mn 3k 18 P 3k 3.69 .
1 Mn 3k 19 P 1a 2.49 .
2 Mn 3k 3 Mn 3k 3.23 .
2 Mn 3k 4 Mn 3j 2.71 .
2 Mn 3k 5 Mn 3j 2.71 .
2 Mn 3k 6 Mn 3j 4.53 .
2 Mn 3k 7 Mo 3j 4.73 .
2 Mn 3k 8 Mo 3j 3.07 .
2 Mn 3k 9 Mo 3j 5.22 .
2 Mn 3k 10 Mo 3k 3.58 .
2 Mn 3k 11 Mo 3k 3.10 .
2 Mn 3k 12 Mo 3k 4.31 .
2 Mn 3k 13 P 3j 5.33 .
2 Mn 3k 14 P 3j 2.48 .
2 Mn 3k 15 P 3j 4.67 .
2 Mn 3k 16 P 3k 3.69 .
2 Mn 3k 17 P 3k 2.57 .
2 Mn 3k 18 P 3k 4.38 .
2 Mn 3k 19 P 1a 2.49 .
3 Mn 3k 4 Mn 3j 4.53 .
3 Mn 3k 5 Mn 3j 2.71 .
3 Mn 3k 6 Mn 3j 2.71 .
3 Mn 3k 7 Mo 3j 5.22 .
3 Mn 3k 8 Mo 3j 4.73 .
3 Mn 3k 9 Mo 3j 3.07 .
3 Mn 3k 10 Mo 3k 4.31 .
3 Mn 3k 11 Mo 3k 3.58 .
3 Mn 3k 12 Mo 3k 3.10 .
3 Mn 3k 13 P 3j 4.67 .
3 Mn 3k 14 P 3j 5.33 .
3 Mn 3k 15 P 3j 2.48 .
3 Mn 3k 16 P 3k 4.38 .
3 Mn 3k 17 P 3k 3.69 .
3 Mn 3k 18 P 3k 2.57 .
3 Mn 3k 19 P 1a 2.49 .
4 Mn 3j 5 Mn 3j 4.07 .
4 Mn 3j 6 Mn 3j 4.07 .
4 Mn 3j 7 Mo 3j 3.00 .
4 Mn 3j 8 Mo 3j 4.44 .
4 Mn 3j 9 Mo 3j 3.02 .
4 Mn 3j 10 Mo 3k 4.65 .
4 Mn 3j 11 Mo 3k 2.73 .
4 Mn 3j 12 Mo 3k 5.32 .
4 Mn 3j 13 P 3j 3.78 .
4 Mn 3j 14 P 3j 2.44 .
4 Mn 3j 15 P 3j 3.95 .
4 Mn 3j 16 P 3k 2.26 .
4 Mn 3j 17 P 3k 5.00 .
4 Mn 3j 18 P 3k 5.02 .
4 Mn 3j 19 P 1a 2.35 .
5 Mn 3j 6 Mn 3j 4.07 .
5 Mn 3j 7 Mo 3j 3.02 .
5 Mn 3j 8 Mo 3j 3.00 .
5 Mn 3j 9 Mo 3j 4.44 .
5 Mn 3j 10 Mo 3k 5.32 .
5 Mn 3j 11 Mo 3k 4.65 .
5 Mn 3j 12 Mo 3k 2.73 .
5 Mn 3j 13 P 3j 3.95 .
5 Mn 3j 14 P 3j 3.78 .
5 Mn 3j 15 P 3j 2.44 .
5 Mn 3j 16 P 3k 5.02 .
5 Mn 3j 17 P 3k 2.26 .
5 Mn 3j 18 P 3k 5.00 .
5 Mn 3j 19 P 1a 2.35 .
6 Mn 3j 7 Mo 3j 4.44 .
6 Mn 3j 8 Mo 3j 3.02 .
6 Mn 3j 9 Mo 3j 3.00 .
6 Mn 3j 10 Mo 3k 2.73 .
6 Mn 3j 11 Mo 3k 5.32 .
6 Mn 3j 12 Mo 3k 4.65 .
6 Mn 3j 13 P 3j 2.44 .
6 Mn 3j 14 P 3j 3.95 .
6 Mn 3j 15 P 3j 3.78 .
6 Mn 3j 16 P 3k 5.00 .
6 Mn 3j 17 P 3k 5.02 .
6 Mn 3j 18 P 3k 2.26 .
6 Mn 3j 19 P 1a 2.35 .
7 Mo 3j 8 Mo 3j 2.98 .
7 Mo 3j 9 Mo 3j 2.98 .
7 Mo 3j 10 Mo 3k 4.51 .
7 Mo 3j 11 Mo 3k 4.66 .
7 Mo 3j 12 Mo 3k 2.99 .
7 Mo 3j 13 P 3j 2.44 .
7 Mo 3j 14 P 3j 5.21 .
7 Mo 3j 15 P 3j 4.18 .
7 Mo 3j 16 P 3k 2.46 .
7 Mo 3j 17 P 3k 2.49 .
7 Mo 3j 18 P 3k 4.01 .
7 Mo 3j 19 P 1a 4.30 .
8 Mo 3j 9 Mo 3j 2.98 .
8 Mo 3j 10 Mo 3k 2.99 .
8 Mo 3j 11 Mo 3k 4.51 .
8 Mo 3j 12 Mo 3k 4.66 .
8 Mo 3j 13 P 3j 4.18 .
8 Mo 3j 14 P 3j 2.44 .
8 Mo 3j 15 P 3j 5.21 .
8 Mo 3j 16 P 3k 4.01 .
8 Mo 3j 17 P 3k 2.46 .
8 Mo 3j 18 P 3k 2.49 .
8 Mo 3j 19 P 1a 4.30 .
9 Mo 3j 10 Mo 3k 4.66 .
9 Mo 3j 11 Mo 3k 2.99 .
9 Mo 3j 12 Mo 3k 4.51 .
9 Mo 3j 13 P 3j 5.21 .
9 Mo 3j 14 P 3j 4.18 .
9 Mo 3j 15 P 3j 2.44 .
9 Mo 3j 16 P 3k 2.49 .
9 Mo 3j 17 P 3k 4.01 .
9 Mo 3j 18 P 3k 2.46 .
9 Mo 3j 19 P 1a 4.30 .
10 Mo 3k 11 Mo 3k 2.89 .
10 Mo 3k 12 Mo 3k 2.89 .
10 Mo 3k 13 P 3j 2.43 .
10 Mo 3k 14 P 3j 2.57 .
10 Mo 3k 15 P 3j 4.04 .
10 Mo 3k 16 P 3k 5.25 .
10 Mo 3k 17 P 3k 4.23 .
10 Mo 3k 18 P 3k 2.55 .
10 Mo 3k 19 P 1a 4.57 .
11 Mo 3k 12 Mo 3k 2.89 .
11 Mo 3k 13 P 3j 4.04 .
11 Mo 3k 14 P 3j 2.43 .
11 Mo 3k 15 P 3j 2.57 .
11 Mo 3k 16 P 3k 2.55 .
11 Mo 3k 17 P 3k 5.25 .
11 Mo 3k 18 P 3k 4.23 .
11 Mo 3k 19 P 1a 4.57 .
12 Mo 3k 13 P 3j 2.57 .
12 Mo 3k 14 P 3j 4.04 .
12 Mo 3k 15 P 3j 2.43 .
12 Mo 3k 16 P 3k 4.23 .
12 Mo 3k 17 P 3k 2.55 .
12 Mo 3k 18 P 3k 5.25 .
12 Mo 3k 19 P 1a 4.57 .
13 P 3j 14 P 3j 3.50 .
13 P 3j 15 P 3j 3.50 .
13 P 3j 16 P 3k 3.90 .
13 P 3j 17 P 3k 4.03 .
13 P 3j 18 P 3k 3.99 .
13 P 3j 19 P 1a 3.55 .
14 P 3j 15 P 3j 3.50 .
14 P 3j 16 P 3k 3.99 .
14 P 3j 17 P 3k 3.90 .
14 P 3j 18 P 3k 4.03 .
14 P 3j 19 P 1a 3.55 .
15 P 3j 16 P 3k 4.03 .
15 P 3j 17 P 3k 3.99 .
15 P 3j 18 P 3k 3.90 .
15 P 3j 19 P 1a 3.55 .
16 P 3k 17 P 3k 3.35 .
16 P 3k 18 P 3k 3.35 .
16 P 3k 19 P 1a 3.97 .
17 P 3k 18 P 3k 3.35 .
17 P 3k 19 P 1a 3.97 .
18 P 3k 19 P 1a 3.97 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1210673
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