Material:

Ti(MnN)4

ID:

MMD-2953

Explore database:

Compounds with the same formula: Ti(MnN)4 (1 entry 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Ti(MnN)4

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)

5.0331

b (Å)

5.3403

c (Å)

7.6846

α (deg.)

78.891

β (deg.)

73.503

γ (deg.)

65.878

Volume (Å3)

180.058

Density (g/cm3)

5.969

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-416.7 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: Ti(MnN)4

1 entry 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

18.63 μB/cell

Averaged magnetic moment

1.03 μB/atom

Magnetic polarization, Js = μ0Ms

1.21 T (= 962.9 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 2i 0.585152 0.780709 0.196752 -0.00 . .
2 Ti 2i 0.414848 0.219291 0.803248 -0.00 . .
3 Mn 2i 0.857908 0.688310 0.794350 1.36 . .
4 Mn 2i 0.142092 0.311690 0.205650 1.36 . .
5 Mn 2i 0.238488 0.741508 0.967073 1.74 . .
6 Mn 2i 0.761512 0.258492 0.032927 1.74 . .
7 Mn 2i 0.038417 0.755795 0.418249 2.33 . .
8 Mn 2i 0.961583 0.244205 0.581751 2.33 . .
9 Mn 2i 0.537512 0.258360 0.406683 2.54 . .
10 Mn 2i 0.462488 0.741640 0.593317 2.54 . .
11 N 2i 0.273514 0.005278 0.399488 -0.01 . .
12 N 2i 0.726486 0.994722 0.600512 -0.01 . .
13 N 2i 0.815820 0.908133 0.967858 -0.01 . .
14 N 2i 0.184180 0.091867 0.032142 -0.01 . .
15 N 2i 0.384144 0.526544 0.189834 -0.04 . .
16 N 2i 0.615856 0.473456 0.810166 -0.04 . .
17 N 2i 0.199989 0.458057 0.613232 0.01 . .
18 N 2i 0.800011 0.541943 0.386768 0.01 . .
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 2i 2 Ti 2i 3.53 .
1 Ti 2i 3 Mn 2i 3.05 .
1 Ti 2i 4 Mn 2i 2.80 .
1 Ti 2i 5 Mn 2i 2.90 .
1 Ti 2i 6 Mn 2i 2.97 .
1 Ti 2i 7 Mn 2i 2.84 .
1 Ti 2i 8 Mn 2i 3.99 .
1 Ti 2i 9 Mn 2i 3.01 .
1 Ti 2i 10 Mn 2i 2.92 .
1 Ti 2i 11 N 2i 2.03 .
1 Ti 2i 12 N 2i 3.84 .
1 Ti 2i 13 N 2i 1.98 .
1 Ti 2i 14 N 2i 2.52 .
1 Ti 2i 15 N 2i 2.01 .
1 Ti 2i 16 N 2i 3.60 .
1 Ti 2i 17 N 2i 3.75 .
1 Ti 2i 18 N 2i 1.99 .
2 Ti 2i 3 Mn 2i 2.80 .
2 Ti 2i 4 Mn 2i 3.05 .
2 Ti 2i 5 Mn 2i 2.97 .
2 Ti 2i 6 Mn 2i 2.90 .
2 Ti 2i 7 Mn 2i 3.99 .
2 Ti 2i 8 Mn 2i 2.84 .
2 Ti 2i 9 Mn 2i 2.92 .
2 Ti 2i 10 Mn 2i 3.01 .
2 Ti 2i 11 N 2i 3.84 .
2 Ti 2i 12 N 2i 2.03 .
2 Ti 2i 13 N 2i 2.52 .
2 Ti 2i 14 N 2i 1.98 .
2 Ti 2i 15 N 2i 3.60 .
2 Ti 2i 16 N 2i 2.01 .
2 Ti 2i 17 N 2i 1.99 .
2 Ti 2i 18 N 2i 3.75 .
3 Mn 2i 4 Mn 2i 3.72 .
3 Mn 2i 5 Mn 2i 2.75 .
3 Mn 2i 6 Mn 2i 2.77 .
3 Mn 2i 7 Mn 2i 2.77 .
3 Mn 2i 8 Mn 2i 2.93 .
3 Mn 2i 9 Mn 2i 4.00 .
3 Mn 2i 10 Mn 2i 2.75 .
3 Mn 2i 11 N 2i 3.71 .
3 Mn 2i 12 N 2i 2.02 .
3 Mn 2i 13 N 2i 1.85 .
3 Mn 2i 14 N 2i 3.37 .
3 Mn 2i 15 N 2i 3.50 .
3 Mn 2i 16 N 2i 1.95 .
3 Mn 2i 17 N 2i 2.00 .
3 Mn 2i 18 N 2i 3.49 .
4 Mn 2i 5 Mn 2i 2.77 .
4 Mn 2i 6 Mn 2i 2.75 .
4 Mn 2i 7 Mn 2i 2.93 .
4 Mn 2i 8 Mn 2i 2.77 .
4 Mn 2i 9 Mn 2i 2.75 .
4 Mn 2i 10 Mn 2i 4.00 .
4 Mn 2i 11 N 2i 2.02 .
4 Mn 2i 12 N 2i 3.71 .
4 Mn 2i 13 N 2i 3.37 .
4 Mn 2i 14 N 2i 1.85 .
4 Mn 2i 15 N 2i 1.95 .
4 Mn 2i 16 N 2i 3.50 .
4 Mn 2i 17 N 2i 3.49 .
4 Mn 2i 18 N 2i 2.00 .
5 Mn 2i 6 Mn 2i 2.84 .
5 Mn 2i 7 Mn 2i 3.33 .
5 Mn 2i 8 Mn 2i 3.76 .
5 Mn 2i 9 Mn 2i 4.09 .
5 Mn 2i 10 Mn 2i 2.77 .
5 Mn 2i 11 N 2i 3.92 .
5 Mn 2i 12 N 2i 3.62 .
5 Mn 2i 13 N 2i 1.94 .
5 Mn 2i 14 N 2i 1.92 .
5 Mn 2i 15 N 2i 2.01 .
5 Mn 2i 16 N 2i 2.06 .
5 Mn 2i 17 N 2i 3.44 .
5 Mn 2i 18 N 2i 3.60 .
6 Mn 2i 7 Mn 2i 3.76 .
6 Mn 2i 8 Mn 2i 3.33 .
6 Mn 2i 9 Mn 2i 2.77 .
6 Mn 2i 10 Mn 2i 4.09 .
6 Mn 2i 11 N 2i 3.62 .
6 Mn 2i 12 N 2i 3.92 .
6 Mn 2i 13 N 2i 1.92 .
6 Mn 2i 14 N 2i 1.94 .
6 Mn 2i 15 N 2i 2.06 .
6 Mn 2i 16 N 2i 2.01 .
6 Mn 2i 17 N 2i 3.60 .
6 Mn 2i 18 N 2i 3.44 .
7 Mn 2i 8 Mn 2i 2.91 .
7 Mn 2i 9 Mn 2i 2.81 .
7 Mn 2i 10 Mn 2i 2.80 .
7 Mn 2i 11 N 2i 2.08 .
7 Mn 2i 12 N 2i 1.96 .
7 Mn 2i 13 N 2i 3.78 .
7 Mn 2i 14 N 2i 3.22 .
7 Mn 2i 15 N 2i 2.23 .
7 Mn 2i 16 N 2i 3.62 .
7 Mn 2i 17 N 2i 2.04 .
7 Mn 2i 18 N 2i 2.05 .
8 Mn 2i 9 Mn 2i 2.80 .
8 Mn 2i 10 Mn 2i 2.81 .
8 Mn 2i 11 N 2i 1.96 .
8 Mn 2i 12 N 2i 2.08 .
8 Mn 2i 13 N 2i 3.22 .
8 Mn 2i 14 N 2i 3.78 .
8 Mn 2i 15 N 2i 3.62 .
8 Mn 2i 16 N 2i 2.23 .
8 Mn 2i 17 N 2i 2.05 .
8 Mn 2i 18 N 2i 2.04 .
9 Mn 2i 10 Mn 2i 2.97 .
9 Mn 2i 11 N 2i 2.27 .
9 Mn 2i 12 N 2i 2.00 .
9 Mn 2i 13 N 2i 3.80 .
9 Mn 2i 14 N 2i 3.60 .
9 Mn 2i 15 N 2i 2.08 .
9 Mn 2i 16 N 2i 3.68 .
9 Mn 2i 17 N 2i 2.05 .
9 Mn 2i 18 N 2i 2.34 .
10 Mn 2i 11 N 2i 2.00 .
10 Mn 2i 12 N 2i 2.27 .
10 Mn 2i 13 N 2i 3.60 .
10 Mn 2i 14 N 2i 3.80 .
10 Mn 2i 15 N 2i 3.68 .
10 Mn 2i 16 N 2i 2.08 .
10 Mn 2i 17 N 2i 2.34 .
10 Mn 2i 18 N 2i 2.05 .
11 N 2i 12 N 2i 2.77 .
11 N 2i 13 N 2i 3.62 .
11 N 2i 14 N 2i 2.90 .
11 N 2i 15 N 2i 3.06 .
11 N 2i 16 N 2i 4.08 .
11 N 2i 17 N 2i 3.02 .
11 N 2i 18 N 2i 2.78 .
12 N 2i 13 N 2i 2.90 .
12 N 2i 14 N 2i 3.62 .
12 N 2i 15 N 2i 4.08 .
12 N 2i 16 N 2i 3.06 .
12 N 2i 17 N 2i 2.78 .
12 N 2i 18 N 2i 3.02 .
13 N 2i 14 N 2i 2.61 .
13 N 2i 15 N 2i 3.45 .
13 N 2i 16 N 2i 2.90 .
13 N 2i 17 N 2i 3.56 .
13 N 2i 18 N 2i 3.43 .
14 N 2i 15 N 2i 2.90 .
14 N 2i 16 N 2i 3.45 .
14 N 2i 17 N 2i 3.43 .
14 N 2i 18 N 2i 3.56 .
15 N 2i 16 N 2i 2.84 .
15 N 2i 17 N 2i 3.11 .
15 N 2i 18 N 2i 2.87 .
16 N 2i 17 N 2i 2.87 .
16 N 2i 18 N 2i 3.11 .
17 N 2i 18 N 2i 2.87 .
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-1245741
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