Material:

MnPtN2

ID:

MMD-3815

Explore database:

Compounds with the same formula: MnPtN2 (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

orthorhombic

Space group number

33

Hermann-Mauguin

Pna2_1

Hall

P 2c -2n

Point group

mm2

Structure data:

Normalized formula

MnPtN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.1663

b (Å)

6.1544

c (Å)

5.5728

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

177.189

Density (g/cm3)

10.423

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

245.9 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: MnPtN2

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

3.64 μB/cell

Averaged magnetic moment

0.23 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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 4a 0.577892 0.970110 0.898594 0.93 . .
2 Mn 4a 0.422108 0.470110 0.101406 0.93 . .
3 Mn 4a 0.922108 0.470110 0.398594 0.93 . .
4 Mn 4a 0.077892 0.970110 0.601406 0.93 . .
5 Pt 4a 0.620059 0.039913 0.347047 -0.06 . .
6 Pt 4a 0.379941 0.539913 0.652953 -0.06 . .
7 Pt 4a 0.879941 0.539913 0.847047 -0.06 . .
8 Pt 4a 0.120059 0.039913 0.152953 -0.06 . .
9 N 4a 0.577747 0.299848 0.882767 -0.06 . .
10 N 4a 0.422253 0.799848 0.117233 -0.06 . .
11 N 4a 0.922253 0.799848 0.382767 -0.06 . .
12 N 4a 0.077747 0.299848 0.617233 -0.06 . .
13 N 4a 0.578147 0.412127 0.365554 -0.05 . .
14 N 4a 0.421853 0.912127 0.634446 -0.05 . .
15 N 4a 0.921853 0.912127 0.865554 -0.05 . .
16 N 4a 0.078147 0.412127 0.134446 -0.05 . .
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 4a 2 Mn 4a 3.38 .
1 Mn 4a 3 Mn 4a 4.52 .
1 Mn 4a 4 Mn 4a 3.07 .
1 Mn 4a 5 Pt 4a 2.55 .
1 Mn 4a 6 Pt 4a 3.15 .
1 Mn 4a 7 Pt 4a 3.09 .
1 Mn 4a 8 Pt 4a 2.79 .
1 Mn 4a 9 N 4a 2.03 .
1 Mn 4a 10 N 4a 1.80 .
1 Mn 4a 11 N 4a 3.40 .
1 Mn 4a 12 N 4a 3.64 .
1 Mn 4a 13 N 4a 3.76 .
1 Mn 4a 14 N 4a 1.72 .
1 Mn 4a 15 N 4a 1.82 .
1 Mn 4a 16 N 4a 3.97 .
2 Mn 4a 3 Mn 4a 3.07 .
2 Mn 4a 4 Mn 4a 4.52 .
2 Mn 4a 5 Pt 4a 3.15 .
2 Mn 4a 6 Pt 4a 2.55 .
2 Mn 4a 7 Pt 4a 2.79 .
2 Mn 4a 8 Pt 4a 3.09 .
2 Mn 4a 9 N 4a 1.80 .
2 Mn 4a 10 N 4a 2.03 .
2 Mn 4a 11 N 4a 3.64 .
2 Mn 4a 12 N 4a 3.40 .
2 Mn 4a 13 N 4a 1.72 .
2 Mn 4a 14 N 4a 3.76 .
2 Mn 4a 15 N 4a 3.97 .
2 Mn 4a 16 N 4a 1.82 .
3 Mn 4a 4 Mn 4a 3.38 .
3 Mn 4a 5 Pt 4a 3.09 .
3 Mn 4a 6 Pt 4a 2.79 .
3 Mn 4a 7 Pt 4a 2.55 .
3 Mn 4a 8 Pt 4a 3.15 .
3 Mn 4a 9 N 4a 3.40 .
3 Mn 4a 10 N 4a 3.64 .
3 Mn 4a 11 N 4a 2.03 .
3 Mn 4a 12 N 4a 1.80 .
3 Mn 4a 13 N 4a 1.82 .
3 Mn 4a 14 N 4a 3.97 .
3 Mn 4a 15 N 4a 3.76 .
3 Mn 4a 16 N 4a 1.72 .
4 Mn 4a 5 Pt 4a 2.79 .
4 Mn 4a 6 Pt 4a 3.09 .
4 Mn 4a 7 Pt 4a 3.15 .
4 Mn 4a 8 Pt 4a 2.55 .
4 Mn 4a 9 N 4a 3.64 .
4 Mn 4a 10 N 4a 3.40 .
4 Mn 4a 11 N 4a 1.80 .
4 Mn 4a 12 N 4a 2.03 .
4 Mn 4a 13 N 4a 3.97 .
4 Mn 4a 14 N 4a 1.82 .
4 Mn 4a 15 N 4a 1.72 .
4 Mn 4a 16 N 4a 3.76 .
5 Pt 4a 6 Pt 4a 3.73 .
5 Pt 4a 7 Pt 4a 4.36 .
5 Pt 4a 8 Pt 4a 2.80 .
5 Pt 4a 9 N 4a 3.05 .
5 Pt 4a 10 N 4a 2.21 .
5 Pt 4a 11 N 4a 2.16 .
5 Pt 4a 12 N 4a 3.23 .
5 Pt 4a 13 N 4a 2.30 .
5 Pt 4a 14 N 4a 2.06 .
5 Pt 4a 15 N 4a 3.20 .
5 Pt 4a 16 N 4a 3.50 .
6 Pt 4a 7 Pt 4a 2.80 .
6 Pt 4a 8 Pt 4a 4.36 .
6 Pt 4a 9 N 4a 2.21 .
6 Pt 4a 10 N 4a 3.05 .
6 Pt 4a 11 N 4a 3.23 .
6 Pt 4a 12 N 4a 2.16 .
6 Pt 4a 13 N 4a 2.06 .
6 Pt 4a 14 N 4a 2.30 .
6 Pt 4a 15 N 4a 3.50 .
6 Pt 4a 16 N 4a 3.20 .
7 Pt 4a 8 Pt 4a 3.73 .
7 Pt 4a 9 N 4a 2.16 .
7 Pt 4a 10 N 4a 3.23 .
7 Pt 4a 11 N 4a 3.05 .
7 Pt 4a 12 N 4a 2.21 .
7 Pt 4a 13 N 4a 3.20 .
7 Pt 4a 14 N 4a 3.50 .
7 Pt 4a 15 N 4a 2.30 .
7 Pt 4a 16 N 4a 2.06 .
8 Pt 4a 9 N 4a 3.23 .
8 Pt 4a 10 N 4a 2.16 .
8 Pt 4a 11 N 4a 2.21 .
8 Pt 4a 12 N 4a 3.05 .
8 Pt 4a 13 N 4a 3.50 .
8 Pt 4a 14 N 4a 3.20 .
8 Pt 4a 15 N 4a 2.06 .
8 Pt 4a 16 N 4a 2.30 .
9 N 4a 10 N 4a 3.44 .
9 N 4a 11 N 4a 4.52 .
9 N 4a 12 N 4a 2.98 .
9 N 4a 13 N 4a 2.78 .
9 N 4a 14 N 4a 2.87 .
9 N 4a 15 N 4a 2.98 .
9 N 4a 16 N 4a 3.02 .
10 N 4a 11 N 4a 2.98 .
10 N 4a 12 N 4a 4.52 .
10 N 4a 13 N 4a 2.87 .
10 N 4a 14 N 4a 2.78 .
10 N 4a 15 N 4a 3.02 .
10 N 4a 16 N 4a 2.98 .
11 N 4a 12 N 4a 3.44 .
11 N 4a 13 N 4a 2.98 .
11 N 4a 14 N 4a 3.02 .
11 N 4a 15 N 4a 2.78 .
11 N 4a 16 N 4a 2.87 .
12 N 4a 13 N 4a 3.02 .
12 N 4a 14 N 4a 2.98 .
12 N 4a 15 N 4a 2.87 .
12 N 4a 16 N 4a 2.78 .
13 N 4a 14 N 4a 3.52 .
13 N 4a 15 N 4a 4.52 .
13 N 4a 16 N 4a 2.89 .
14 N 4a 15 N 4a 2.89 .
14 N 4a 16 N 4a 4.52 .
15 N 4a 16 N 4a 3.52 .
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-1245489
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