Material:

Mn4VN4

ID:

MMD-2961

Explore database:

Compounds with the same formula: Mn4VN4 (1 entry found)
Compounds with the same elements: Mn-V-N (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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Mn4VN4

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

4.9609

b (Å)

4.9625

c (Å)

7.6923

α (deg.)

84.604

β (deg.)

72.226

γ (deg.)

70.002

Volume (Å3)

169.448

Density (g/cm3)

6.404

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-345.0 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: Mn4VN4

1 entry found

Compounds with the same elements: Mn-V-N

6 entries found

Binary compounds in Mn-V system

3 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in V-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.34 μB/cell

Averaged magnetic moment

0.80 μB/atom

Magnetic polarization, Js = μ0Ms

0.99 T (= 787.8 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 2i 0.373129 0.736696 0.215549 1.22 . .
2 Mn 2i 0.626871 0.263304 0.784451 1.22 . .
3 Mn 2i 0.740393 0.741141 0.999602 0.86 . .
4 Mn 2i 0.259607 0.258859 0.000398 0.86 . .
5 Mn 2i 0.549370 0.754421 0.601215 2.19 . .
6 Mn 2i 0.450630 0.245579 0.398785 2.19 . .
7 Mn 2i 0.046641 0.250110 0.605258 2.15 . .
8 Mn 2i 0.953359 0.749890 0.394742 2.15 . .
9 V 2i 0.149090 0.743289 0.781498 -0.22 . .
10 V 2i 0.850910 0.256711 0.218502 -0.22 . .
11 N 2i 0.295349 0.001838 0.596894 0.01 . .
12 N 2i 0.704651 0.998162 0.403106 0.01 . .
13 N 2i 0.151164 0.852979 0.006411 -0.03 . .
14 N 2i 0.848836 0.147021 0.993589 -0.03 . .
15 N 2i 0.404078 0.501476 0.811779 -0.02 . .
16 N 2i 0.595922 0.498524 0.188221 -0.02 . .
17 N 2i 0.200571 0.498400 0.397826 0.00 . .
18 N 2i 0.799429 0.501600 0.602174 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 Mn 2i 2 Mn 2i 3.87 .
1 Mn 2i 3 Mn 2i 2.06 .
1 Mn 2i 4 Mn 2i 2.92 .
1 Mn 2i 5 Mn 2i 3.36 .
1 Mn 2i 6 Mn 2i 2.67 .
1 Mn 2i 7 Mn 2i 3.71 .
1 Mn 2i 8 Mn 2i 2.10 .
1 Mn 2i 9 V 2i 3.82 .
1 Mn 2i 10 V 2i 2.73 .
1 Mn 2i 11 N 2i 3.19 .
1 Mn 2i 12 N 2i 3.04 .
1 Mn 2i 13 N 2i 2.15 .
1 Mn 2i 14 N 2i 3.29 .
1 Mn 2i 15 N 2i 3.36 .
1 Mn 2i 16 N 2i 1.29 .
1 Mn 2i 17 N 2i 1.94 .
1 Mn 2i 18 N 2i 3.84 .
2 Mn 2i 3 Mn 2i 2.92 .
2 Mn 2i 4 Mn 2i 2.06 .
2 Mn 2i 5 Mn 2i 2.67 .
2 Mn 2i 6 Mn 2i 3.36 .
2 Mn 2i 7 Mn 2i 2.10 .
2 Mn 2i 8 Mn 2i 3.71 .
2 Mn 2i 9 V 2i 2.73 .
2 Mn 2i 10 V 2i 3.82 .
2 Mn 2i 11 N 2i 3.04 .
2 Mn 2i 12 N 2i 3.19 .
2 Mn 2i 13 N 2i 3.29 .
2 Mn 2i 14 N 2i 2.15 .
2 Mn 2i 15 N 2i 1.29 .
2 Mn 2i 16 N 2i 3.36 .
2 Mn 2i 17 N 2i 3.84 .
2 Mn 2i 18 N 2i 1.94 .
3 Mn 2i 4 Mn 2i 2.84 .
3 Mn 2i 5 Mn 2i 3.46 .
3 Mn 2i 6 Mn 2i 3.75 .
3 Mn 2i 7 Mn 2i 3.67 .
3 Mn 2i 8 Mn 2i 3.52 .
3 Mn 2i 9 V 2i 2.20 .
3 Mn 2i 10 V 2i 2.80 .
3 Mn 2i 11 N 2i 3.91 .
3 Mn 2i 12 N 2i 3.40 .
3 Mn 2i 13 N 2i 2.30 .
3 Mn 2i 14 N 2i 2.25 .
3 Mn 2i 15 N 2i 3.01 .
3 Mn 2i 16 N 2i 1.92 .
3 Mn 2i 17 N 2i 3.81 .
3 Mn 2i 18 N 2i 3.28 .
4 Mn 2i 5 Mn 2i 3.75 .
4 Mn 2i 6 Mn 2i 3.46 .
4 Mn 2i 7 Mn 2i 3.52 .
4 Mn 2i 8 Mn 2i 3.67 .
4 Mn 2i 9 V 2i 2.80 .
4 Mn 2i 10 V 2i 2.20 .
4 Mn 2i 11 N 2i 3.40 .
4 Mn 2i 12 N 2i 3.91 .
4 Mn 2i 13 N 2i 2.25 .
4 Mn 2i 14 N 2i 2.30 .
4 Mn 2i 15 N 2i 1.92 .
4 Mn 2i 16 N 2i 3.01 .
4 Mn 2i 17 N 2i 3.28 .
4 Mn 2i 18 N 2i 3.81 .
5 Mn 2i 6 Mn 2i 2.75 .
5 Mn 2i 7 Mn 2i 2.84 .
5 Mn 2i 8 Mn 2i 2.14 .
5 Mn 2i 9 V 2i 2.06 .
5 Mn 2i 10 V 2i 3.63 .
5 Mn 2i 11 N 2i 1.43 .
5 Mn 2i 12 N 2i 1.99 .
5 Mn 2i 13 N 2i 3.12 .
5 Mn 2i 14 N 2i 3.88 .
5 Mn 2i 15 N 2i 2.06 .
5 Mn 2i 16 N 2i 3.45 .
5 Mn 2i 17 N 2i 3.00 .
5 Mn 2i 18 N 2i 1.43 .
6 Mn 2i 7 Mn 2i 2.14 .
6 Mn 2i 8 Mn 2i 2.84 .
6 Mn 2i 9 V 2i 3.63 .
6 Mn 2i 10 V 2i 2.06 .
6 Mn 2i 11 N 2i 1.99 .
6 Mn 2i 12 N 2i 1.43 .
6 Mn 2i 13 N 2i 3.88 .
6 Mn 2i 14 N 2i 3.12 .
6 Mn 2i 15 N 2i 3.45 .
6 Mn 2i 16 N 2i 2.06 .
6 Mn 2i 17 N 2i 1.43 .
6 Mn 2i 18 N 2i 3.00 .
7 Mn 2i 8 Mn 2i 2.81 .
7 Mn 2i 9 V 2i 2.71 .
7 Mn 2i 10 V 2i 3.39 .
7 Mn 2i 11 N 2i 1.40 .
7 Mn 2i 12 N 2i 3.02 .
7 Mn 2i 13 N 2i 3.58 .
7 Mn 2i 14 N 2i 2.90 .
7 Mn 2i 15 N 2i 2.97 .
7 Mn 2i 16 N 2i 3.93 .
7 Mn 2i 17 N 2i 2.04 .
7 Mn 2i 18 N 2i 1.42 .
8 Mn 2i 9 V 2i 3.39 .
8 Mn 2i 10 V 2i 2.71 .
8 Mn 2i 11 N 2i 3.02 .
8 Mn 2i 12 N 2i 1.40 .
8 Mn 2i 13 N 2i 2.90 .
8 Mn 2i 14 N 2i 3.58 .
8 Mn 2i 15 N 2i 3.93 .
8 Mn 2i 16 N 2i 2.97 .
8 Mn 2i 17 N 2i 1.42 .
8 Mn 2i 18 N 2i 2.04 .
9 V 2i 10 V 2i 4.00 .
9 V 2i 11 N 2i 1.96 .
9 V 2i 12 N 2i 3.80 .
9 V 2i 13 N 2i 1.87 .
9 V 2i 14 N 2i 2.45 .
9 V 2i 15 N 2i 1.48 .
9 V 2i 16 N 2i 3.89 .
9 V 2i 17 N 2i 3.20 .
9 V 2i 18 N 2i 2.95 .
10 V 2i 11 N 2i 3.80 .
10 V 2i 12 N 2i 1.96 .
10 V 2i 13 N 2i 2.45 .
10 V 2i 14 N 2i 1.87 .
10 V 2i 15 N 2i 3.89 .
10 V 2i 16 N 2i 1.48 .
10 V 2i 17 N 2i 2.95 .
10 V 2i 18 N 2i 3.20 .
11 N 2i 12 N 2i 2.12 .
11 N 2i 13 N 2i 3.09 .
11 N 2i 14 N 2i 3.15 .
11 N 2i 15 N 2i 2.84 .
11 N 2i 16 N 2i 3.80 .
11 N 2i 17 N 2i 2.75 .
11 N 2i 18 N 2i 2.83 .
12 N 2i 13 N 2i 3.15 .
12 N 2i 14 N 2i 3.09 .
12 N 2i 15 N 2i 3.80 .
12 N 2i 16 N 2i 2.84 .
12 N 2i 17 N 2i 2.83 .
12 N 2i 18 N 2i 2.75 .
13 N 2i 14 N 2i 1.72 .
13 N 2i 15 N 2i 2.17 .
13 N 2i 16 N 2i 2.95 .
13 N 2i 17 N 2i 3.37 .
13 N 2i 18 N 2i 3.76 .
14 N 2i 15 N 2i 2.95 .
14 N 2i 16 N 2i 2.17 .
14 N 2i 17 N 2i 3.76 .
14 N 2i 18 N 2i 3.37 .
15 N 2i 16 N 2i 3.31 .
15 N 2i 17 N 2i 3.63 .
15 N 2i 18 N 2i 2.13 .
16 N 2i 17 N 2i 2.13 .
16 N 2i 18 N 2i 3.63 .
17 N 2i 18 N 2i 2.12 .
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-1245928
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