Material:

Mn12Pt4N

ID:

MMD-3807

Explore database:

Compounds with the same formula: Mn12Pt4N (1 entry found)
Compounds with the same elements: Mn-Pt-N (3 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

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

Mn12Pt4N

The number of formula units per unit cell

1

The total number of atoms per unit cell

17

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

4.1979

b (Å)

5.2637

c (Å)

9.3067

α (deg.)

90.000

β (deg.)

90.160

γ (deg.)

90.000

Volume (Å3)

205.644

Density (g/cm3)

11.738

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-125.9 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: Mn12Pt4N

1 entry found

Compounds with the same elements: Mn-Pt-N

3 entries found

Binary compounds in Mn-Pt system

5 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Pt-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.59 μB/cell

Averaged magnetic moment

0.45 μB/atom

Magnetic polarization, Js = μ0Ms

0.43 T (= 342.2 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 Mn 2m 0.764691 0.000000 0.829429 1.72 . .
2 Mn 2m 0.752489 0.500000 0.354606 -0.61 . .
3 Mn 2n 0.752068 0.727226 0.572421 0.05 . .
4 Mn 2n 0.759728 0.257778 0.086033 1.08 . .
5 Mn 4o 0.752068 0.272774 0.572421 0.05 . .
6 Mn 4o 0.759728 0.742222 0.086033 1.08 . .
7 Mn 4o 0.247511 0.500000 0.645394 -0.61 . .
8 Mn 4o 0.235309 0.000000 0.170571 1.72 . .
9 Mn 4o 0.240272 0.742222 0.913967 1.08 . .
10 Mn 4o 0.247932 0.272774 0.427579 0.05 . .
11 Mn 4o 0.240272 0.257778 0.913967 1.08 . .
12 Mn 4o 0.247932 0.727226 0.427579 0.05 . .
13 Pt 2n 0.746240 0.500000 0.822562 0.05 . .
14 Pt 2n 0.747610 0.000000 0.341544 0.04 . .
15 Pt 2m 0.252390 0.000000 0.658456 0.04 . .
16 Pt 2m 0.253760 0.500000 0.177438 0.05 . .
17 N 1d 0.500000 0.000000 -0.000000 -0.07 . .
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 2m 2 Mn 2m 5.14 .
1 Mn 2m 3 Mn 2n 2.79 .
1 Mn 2m 4 Mn 2n 2.75 .
1 Mn 2m 5 Mn 4o 2.79 .
1 Mn 2m 6 Mn 4o 2.75 .
1 Mn 2m 7 Mn 4o 3.74 .
1 Mn 2m 8 Mn 4o 3.73 .
1 Mn 2m 9 Mn 4o 2.54 .
1 Mn 2m 10 Mn 4o 4.50 .
1 Mn 2m 11 Mn 4o 2.54 .
1 Mn 2m 12 Mn 4o 4.50 .
1 Mn 2m 13 Pt 2n 2.63 .
1 Mn 2m 14 Pt 2n 4.54 .
1 Mn 2m 15 Pt 2m 2.60 .
1 Mn 2m 16 Pt 2m 4.65 .
1 Mn 2m 17 N 1d 1.94 .
2 Mn 2m 3 Mn 2n 2.35 .
2 Mn 2m 4 Mn 2n 2.81 .
2 Mn 2m 5 Mn 4o 2.35 .
2 Mn 2m 6 Mn 4o 2.81 .
2 Mn 2m 7 Mn 4o 3.41 .
2 Mn 2m 8 Mn 4o 3.74 .
2 Mn 2m 9 Mn 4o 4.76 .
2 Mn 2m 10 Mn 4o 2.49 .
2 Mn 2m 11 Mn 4o 4.76 .
2 Mn 2m 12 Mn 4o 2.49 .
2 Mn 2m 13 Pt 2n 4.36 .
2 Mn 2m 14 Pt 2n 2.63 .
2 Mn 2m 15 Pt 2m 4.39 .
2 Mn 2m 16 Pt 2m 2.66 .
2 Mn 2m 17 N 1d 4.35 .
3 Mn 2n 4 Mn 2n 5.16 .
3 Mn 2n 5 Mn 4o 2.39 .
3 Mn 2n 6 Mn 4o 4.53 .
3 Mn 2n 7 Mn 4o 2.49 .
3 Mn 2n 8 Mn 4o 4.50 .
3 Mn 2n 9 Mn 4o 3.78 .
3 Mn 2n 10 Mn 4o 3.45 .
3 Mn 2n 11 Mn 4o 4.51 .
3 Mn 2n 12 Mn 4o 2.48 .
3 Mn 2n 13 Pt 2n 2.62 .
3 Mn 2n 14 Pt 2n 2.58 .
3 Mn 2n 15 Pt 2m 2.67 .
3 Mn 2n 16 Pt 2m 4.39 .
3 Mn 2n 17 N 1d 4.36 .
4 Mn 2n 5 Mn 4o 4.53 .
4 Mn 2n 6 Mn 4o 2.55 .
4 Mn 2n 7 Mn 4o 4.76 .
4 Mn 2n 8 Mn 4o 2.54 .
4 Mn 2n 9 Mn 4o 3.63 .
4 Mn 2n 10 Mn 4o 3.78 .
4 Mn 2n 11 Mn 4o 2.58 .
4 Mn 2n 12 Mn 4o 4.51 .
4 Mn 2n 13 Pt 2n 2.76 .
4 Mn 2n 14 Pt 2n 2.74 .
4 Mn 2n 15 Pt 2m 4.69 .
4 Mn 2n 16 Pt 2m 2.58 .
4 Mn 2n 17 N 1d 1.91 .
5 Mn 4o 6 Mn 4o 5.16 .
5 Mn 4o 7 Mn 4o 2.49 .
5 Mn 4o 8 Mn 4o 4.50 .
5 Mn 4o 9 Mn 4o 4.51 .
5 Mn 4o 10 Mn 4o 2.48 .
5 Mn 4o 11 Mn 4o 3.78 .
5 Mn 4o 12 Mn 4o 3.45 .
5 Mn 4o 13 Pt 2n 2.62 .
5 Mn 4o 14 Pt 2n 2.58 .
5 Mn 4o 15 Pt 2m 2.67 .
5 Mn 4o 16 Pt 2m 4.39 .
5 Mn 4o 17 N 1d 4.36 .
6 Mn 4o 7 Mn 4o 4.76 .
6 Mn 4o 8 Mn 4o 2.54 .
6 Mn 4o 9 Mn 4o 2.58 .
6 Mn 4o 10 Mn 4o 4.51 .
6 Mn 4o 11 Mn 4o 3.63 .
6 Mn 4o 12 Mn 4o 3.78 .
6 Mn 4o 13 Pt 2n 2.76 .
6 Mn 4o 14 Pt 2n 2.74 .
6 Mn 4o 15 Pt 2m 4.69 .
6 Mn 4o 16 Pt 2m 2.58 .
6 Mn 4o 17 N 1d 1.91 .
7 Mn 4o 8 Mn 4o 5.14 .
7 Mn 4o 9 Mn 4o 2.81 .
7 Mn 4o 10 Mn 4o 2.35 .
7 Mn 4o 11 Mn 4o 2.81 .
7 Mn 4o 12 Mn 4o 2.35 .
7 Mn 4o 13 Pt 2n 2.66 .
7 Mn 4o 14 Pt 2n 4.39 .
7 Mn 4o 15 Pt 2m 2.63 .
7 Mn 4o 16 Pt 2m 4.36 .
7 Mn 4o 17 N 1d 4.35 .
8 Mn 4o 9 Mn 4o 2.75 .
8 Mn 4o 10 Mn 4o 2.79 .
8 Mn 4o 11 Mn 4o 2.75 .
8 Mn 4o 12 Mn 4o 2.79 .
8 Mn 4o 13 Pt 2n 4.65 .
8 Mn 4o 14 Pt 2n 2.60 .
8 Mn 4o 15 Pt 2m 4.54 .
8 Mn 4o 16 Pt 2m 2.63 .
8 Mn 4o 17 N 1d 1.94 .
9 Mn 4o 10 Mn 4o 5.16 .
9 Mn 4o 11 Mn 4o 2.55 .
9 Mn 4o 12 Mn 4o 4.53 .
9 Mn 4o 13 Pt 2n 2.58 .
9 Mn 4o 14 Pt 2n 4.69 .
9 Mn 4o 15 Pt 2m 2.74 .
9 Mn 4o 16 Pt 2m 2.76 .
9 Mn 4o 17 N 1d 1.91 .
10 Mn 4o 11 Mn 4o 4.53 .
10 Mn 4o 12 Mn 4o 2.39 .
10 Mn 4o 13 Pt 2n 4.39 .
10 Mn 4o 14 Pt 2n 2.67 .
10 Mn 4o 15 Pt 2m 2.58 .
10 Mn 4o 16 Pt 2m 2.62 .
10 Mn 4o 17 N 1d 4.36 .
11 Mn 4o 12 Mn 4o 5.16 .
11 Mn 4o 13 Pt 2n 2.58 .
11 Mn 4o 14 Pt 2n 4.69 .
11 Mn 4o 15 Pt 2m 2.74 .
11 Mn 4o 16 Pt 2m 2.76 .
11 Mn 4o 17 N 1d 1.91 .
12 Mn 4o 13 Pt 2n 4.39 .
12 Mn 4o 14 Pt 2n 2.67 .
12 Mn 4o 15 Pt 2m 2.58 .
12 Mn 4o 16 Pt 2m 2.62 .
12 Mn 4o 17 N 1d 4.36 .
13 Pt 2n 14 Pt 2n 5.19 .
13 Pt 2n 15 Pt 2m 3.68 .
13 Pt 2n 16 Pt 2m 3.90 .
13 Pt 2n 17 N 1d 3.28 .
14 Pt 2n 15 Pt 2m 3.61 .
14 Pt 2n 16 Pt 2m 3.68 .
14 Pt 2n 17 N 1d 3.34 .
15 Pt 2m 16 Pt 2m 5.19 .
15 Pt 2m 17 N 1d 3.34 .
16 Pt 2m 17 N 1d 3.28 .
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-1222181
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