Material:

TiMnN2

ID:

MMD-2951

Explore database:

Compounds with the same formula: TiMnN2 (2 entries found)
Compounds with the same elements: Ti-Mn-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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

TiMnN2

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)

5.9957

b (Å)

4.1240

c (Å)

7.1073

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

175.738

Density (g/cm3)

4.944

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-940.1 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: TiMnN2

2 entries found

Compounds with the same elements: Ti-Mn-N

3 entries found

Binary compounds in Ti-Mn system

2 entries found

Binary compounds in Ti-N system

No entries found

Binary compounds in Mn-N system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

13.27 μB/cell

Averaged magnetic moment

0.83 μB/atom

Magnetic polarization, Js = μ0Ms

0.88 T (= 700.3 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 Ti 4c 0.750000 0.589734 0.625757 -0.02 . .
2 Ti 4c 0.250000 0.410266 0.374243 -0.02 . .
3 Ti 4c 0.250000 0.910266 0.125757 -0.02 . .
4 Ti 4c 0.750000 0.089734 0.874243 -0.02 . .
5 Mn 4c 0.750000 0.571254 0.127767 2.82 . .
6 Mn 4c 0.250000 0.428746 0.872233 2.82 . .
7 Mn 4c 0.250000 0.928746 0.627767 2.82 . .
8 Mn 4c 0.750000 0.071254 0.372233 2.82 . .
9 N 4c 0.250000 0.582464 0.617255 0.04 . .
10 N 4c 0.750000 0.417536 0.382745 0.04 . .
11 N 4c 0.750000 0.917536 0.117255 0.04 . .
12 N 4c 0.250000 0.082464 0.882745 0.04 . .
13 N 4c 0.250000 0.575583 0.131648 0.04 . .
14 N 4c 0.750000 0.424417 0.868352 0.04 . .
15 N 4c 0.750000 0.924417 0.631648 0.04 . .
16 N 4c 0.250000 0.075583 0.368352 0.04 . .
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 Ti 4c 2 Ti 4c 3.57 .
1 Ti 4c 3 Ti 4c 4.83 .
1 Ti 4c 4 Ti 4c 2.71 .
1 Ti 4c 5 Mn 4c 3.54 .
1 Ti 4c 6 Mn 4c 3.54 .
1 Ti 4c 7 Mn 4c 3.31 .
1 Ti 4c 8 Mn 4c 2.68 .
1 Ti 4c 9 N 4c 3.00 .
1 Ti 4c 10 N 4c 1.87 .
1 Ti 4c 11 N 4c 3.75 .
1 Ti 4c 12 N 4c 4.06 .
1 Ti 4c 13 N 4c 4.62 .
1 Ti 4c 14 N 4c 1.85 .
1 Ti 4c 15 N 4c 1.38 .
1 Ti 4c 16 N 4c 4.04 .
2 Ti 4c 3 Ti 4c 2.71 .
2 Ti 4c 4 Ti 4c 4.83 .
2 Ti 4c 5 Mn 4c 3.54 .
2 Ti 4c 6 Mn 4c 3.54 .
2 Ti 4c 7 Mn 4c 2.68 .
2 Ti 4c 8 Mn 4c 3.31 .
2 Ti 4c 9 N 4c 1.87 .
2 Ti 4c 10 N 4c 3.00 .
2 Ti 4c 11 N 4c 4.06 .
2 Ti 4c 12 N 4c 3.75 .
2 Ti 4c 13 N 4c 1.85 .
2 Ti 4c 14 N 4c 4.62 .
2 Ti 4c 15 N 4c 4.04 .
2 Ti 4c 16 N 4c 1.38 .
3 Ti 4c 4 Ti 4c 3.57 .
3 Ti 4c 5 Mn 4c 3.31 .
3 Ti 4c 6 Mn 4c 2.68 .
3 Ti 4c 7 Mn 4c 3.54 .
3 Ti 4c 8 Mn 4c 3.54 .
3 Ti 4c 9 N 4c 3.75 .
3 Ti 4c 10 N 4c 4.06 .
3 Ti 4c 11 N 4c 3.00 .
3 Ti 4c 12 N 4c 1.87 .
3 Ti 4c 13 N 4c 1.38 .
3 Ti 4c 14 N 4c 4.04 .
3 Ti 4c 15 N 4c 4.62 .
3 Ti 4c 16 N 4c 1.85 .
4 Ti 4c 5 Mn 4c 2.68 .
4 Ti 4c 6 Mn 4c 3.31 .
4 Ti 4c 7 Mn 4c 3.54 .
4 Ti 4c 8 Mn 4c 3.54 .
4 Ti 4c 9 N 4c 4.06 .
4 Ti 4c 10 N 4c 3.75 .
4 Ti 4c 11 N 4c 1.87 .
4 Ti 4c 12 N 4c 3.00 .
4 Ti 4c 13 N 4c 4.04 .
4 Ti 4c 14 N 4c 1.38 .
4 Ti 4c 15 N 4c 1.85 .
4 Ti 4c 16 N 4c 4.62 .
5 Mn 4c 6 Mn 4c 3.55 .
5 Mn 4c 7 Mn 4c 4.88 .
5 Mn 4c 8 Mn 4c 2.70 .
5 Mn 4c 9 N 4c 4.59 .
5 Mn 4c 10 N 4c 1.92 .
5 Mn 4c 11 N 4c 1.43 .
5 Mn 4c 12 N 4c 4.01 .
5 Mn 4c 13 N 4c 3.00 .
5 Mn 4c 14 N 4c 1.94 .
5 Mn 4c 15 N 4c 3.82 .
5 Mn 4c 16 N 4c 4.01 .
6 Mn 4c 7 Mn 4c 2.70 .
6 Mn 4c 8 Mn 4c 4.88 .
6 Mn 4c 9 N 4c 1.92 .
6 Mn 4c 10 N 4c 4.59 .
6 Mn 4c 11 N 4c 4.01 .
6 Mn 4c 12 N 4c 1.43 .
6 Mn 4c 13 N 4c 1.94 .
6 Mn 4c 14 N 4c 3.00 .
6 Mn 4c 15 N 4c 4.01 .
6 Mn 4c 16 N 4c 3.82 .
7 Mn 4c 8 Mn 4c 3.55 .
7 Mn 4c 9 N 4c 1.43 .
7 Mn 4c 10 N 4c 4.01 .
7 Mn 4c 11 N 4c 4.59 .
7 Mn 4c 12 N 4c 1.92 .
7 Mn 4c 13 N 4c 3.82 .
7 Mn 4c 14 N 4c 4.01 .
7 Mn 4c 15 N 4c 3.00 .
7 Mn 4c 16 N 4c 1.94 .
8 Mn 4c 9 N 4c 4.01 .
8 Mn 4c 10 N 4c 1.43 .
8 Mn 4c 11 N 4c 1.92 .
8 Mn 4c 12 N 4c 4.59 .
8 Mn 4c 13 N 4c 4.01 .
8 Mn 4c 14 N 4c 3.82 .
8 Mn 4c 15 N 4c 1.94 .
8 Mn 4c 16 N 4c 3.00 .
9 N 4c 10 N 4c 3.50 .
9 N 4c 11 N 4c 4.85 .
9 N 4c 12 N 4c 2.80 .
9 N 4c 13 N 4c 3.45 .
9 N 4c 14 N 4c 3.55 .
9 N 4c 15 N 4c 3.31 .
9 N 4c 16 N 4c 2.70 .
10 N 4c 11 N 4c 2.80 .
10 N 4c 12 N 4c 4.85 .
10 N 4c 13 N 4c 3.55 .
10 N 4c 14 N 4c 3.45 .
10 N 4c 15 N 4c 2.70 .
10 N 4c 16 N 4c 3.31 .
11 N 4c 12 N 4c 3.50 .
11 N 4c 13 N 4c 3.31 .
11 N 4c 14 N 4c 2.70 .
11 N 4c 15 N 4c 3.45 .
11 N 4c 16 N 4c 3.55 .
12 N 4c 13 N 4c 2.70 .
12 N 4c 14 N 4c 3.31 .
12 N 4c 15 N 4c 3.55 .
12 N 4c 16 N 4c 3.45 .
13 N 4c 14 N 4c 3.59 .
13 N 4c 15 N 4c 4.87 .
13 N 4c 16 N 4c 2.66 .
14 N 4c 15 N 4c 2.66 .
14 N 4c 16 N 4c 4.87 .
15 N 4c 16 N 4c 3.59 .
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-1245699
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