Material:

TiFeN2

ID:

MMD-2288

Explore database:

Compounds with the same formula: TiFeN2 (2 entries found)
Compounds with the same elements: Ti-Fe-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

TiFeN2

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)

5.7835

b (Å)

4.1153

c (Å)

6.8749

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

163.626

Density (g/cm3)

5.347

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-773.4 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: TiFeN2

2 entries found

Compounds with the same elements: Ti-Fe-N

3 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-N system

No entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.45 μB/cell

Averaged magnetic moment

0.34 μB/atom

Magnetic polarization, Js = μ0Ms

0.39 T (= 310.4 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 0.614650 0.622015 -0.04 . .
2 Ti 4c 0.250000 0.385350 0.377985 -0.04 . .
3 Ti 4c 0.250000 0.885350 0.122015 -0.04 . .
4 Ti 4c 0.750000 0.114650 0.877985 -0.04 . .
5 Fe 4c 0.750000 0.563565 0.155939 1.25 . .
6 Fe 4c 0.250000 0.436435 0.844061 1.25 . .
7 Fe 4c 0.250000 0.936435 0.655939 1.25 . .
8 Fe 4c 0.750000 0.063565 0.344061 1.25 . .
9 N 4c 0.250000 0.606717 0.605935 0.04 . .
10 N 4c 0.750000 0.393283 0.394065 0.04 . .
11 N 4c 0.750000 0.893283 0.105935 0.04 . .
12 N 4c 0.250000 0.106717 0.894065 0.04 . .
13 N 4c 0.250000 0.539994 0.118355 0.02 . .
14 N 4c 0.750000 0.460006 0.881645 0.02 . .
15 N 4c 0.750000 0.960006 0.618355 0.02 . .
16 N 4c 0.250000 0.039994 0.381645 0.02 . .
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 3.47 .
1 Ti 4c 3 Ti 4c 4.63 .
1 Ti 4c 4 Ti 4c 2.71 .
1 Ti 4c 5 Fe 4c 3.21 .
1 Ti 4c 6 Fe 4c 3.35 .
1 Ti 4c 7 Fe 4c 3.19 .
1 Ti 4c 8 Fe 4c 2.66 .
1 Ti 4c 9 N 4c 2.89 .
1 Ti 4c 10 N 4c 1.81 .
1 Ti 4c 11 N 4c 3.52 .
1 Ti 4c 12 N 4c 4.00 .
1 Ti 4c 13 N 4c 4.48 .
1 Ti 4c 14 N 4c 1.89 .
1 Ti 4c 15 N 4c 1.42 .
1 Ti 4c 16 N 4c 3.76 .
2 Ti 4c 3 Ti 4c 2.71 .
2 Ti 4c 4 Ti 4c 4.63 .
2 Ti 4c 5 Fe 4c 3.35 .
2 Ti 4c 6 Fe 4c 3.21 .
2 Ti 4c 7 Fe 4c 2.66 .
2 Ti 4c 8 Fe 4c 3.19 .
2 Ti 4c 9 N 4c 1.81 .
2 Ti 4c 10 N 4c 2.89 .
2 Ti 4c 11 N 4c 4.00 .
2 Ti 4c 12 N 4c 3.52 .
2 Ti 4c 13 N 4c 1.89 .
2 Ti 4c 14 N 4c 4.48 .
2 Ti 4c 15 N 4c 3.76 .
2 Ti 4c 16 N 4c 1.42 .
3 Ti 4c 4 Ti 4c 3.47 .
3 Ti 4c 5 Fe 4c 3.19 .
3 Ti 4c 6 Fe 4c 2.66 .
3 Ti 4c 7 Fe 4c 3.21 .
3 Ti 4c 8 Fe 4c 3.35 .
3 Ti 4c 9 N 4c 3.52 .
3 Ti 4c 10 N 4c 4.00 .
3 Ti 4c 11 N 4c 2.89 .
3 Ti 4c 12 N 4c 1.81 .
3 Ti 4c 13 N 4c 1.42 .
3 Ti 4c 14 N 4c 3.76 .
3 Ti 4c 15 N 4c 4.48 .
3 Ti 4c 16 N 4c 1.89 .
4 Ti 4c 5 Fe 4c 2.66 .
4 Ti 4c 6 Fe 4c 3.19 .
4 Ti 4c 7 Fe 4c 3.35 .
4 Ti 4c 8 Fe 4c 3.21 .
4 Ti 4c 9 N 4c 4.00 .
4 Ti 4c 10 N 4c 3.52 .
4 Ti 4c 11 N 4c 1.81 .
4 Ti 4c 12 N 4c 2.89 .
4 Ti 4c 13 N 4c 3.76 .
4 Ti 4c 14 N 4c 1.42 .
4 Ti 4c 15 N 4c 1.89 .
4 Ti 4c 16 N 4c 4.48 .
5 Fe 4c 6 Fe 4c 3.64 .
5 Fe 4c 7 Fe 4c 4.75 .
5 Fe 4c 8 Fe 4c 2.43 .
5 Fe 4c 9 N 4c 4.24 .
5 Fe 4c 10 N 4c 1.78 .
5 Fe 4c 11 N 4c 1.40 .
5 Fe 4c 12 N 4c 3.89 .
5 Fe 4c 13 N 4c 2.90 .
5 Fe 4c 14 N 4c 1.93 .
5 Fe 4c 15 N 4c 3.57 .
5 Fe 4c 16 N 4c 3.82 .
6 Fe 4c 7 Fe 4c 2.43 .
6 Fe 4c 8 Fe 4c 4.75 .
6 Fe 4c 9 N 4c 1.78 .
6 Fe 4c 10 N 4c 4.24 .
6 Fe 4c 11 N 4c 3.89 .
6 Fe 4c 12 N 4c 1.40 .
6 Fe 4c 13 N 4c 1.93 .
6 Fe 4c 14 N 4c 2.90 .
6 Fe 4c 15 N 4c 3.82 .
6 Fe 4c 16 N 4c 3.57 .
7 Fe 4c 8 Fe 4c 3.64 .
7 Fe 4c 9 N 4c 1.40 .
7 Fe 4c 10 N 4c 3.89 .
7 Fe 4c 11 N 4c 4.24 .
7 Fe 4c 12 N 4c 1.78 .
7 Fe 4c 13 N 4c 3.57 .
7 Fe 4c 14 N 4c 3.82 .
7 Fe 4c 15 N 4c 2.90 .
7 Fe 4c 16 N 4c 1.93 .
8 Fe 4c 9 N 4c 3.89 .
8 Fe 4c 10 N 4c 1.40 .
8 Fe 4c 11 N 4c 1.78 .
8 Fe 4c 12 N 4c 4.24 .
8 Fe 4c 13 N 4c 3.82 .
8 Fe 4c 14 N 4c 3.57 .
8 Fe 4c 15 N 4c 1.93 .
8 Fe 4c 16 N 4c 2.90 .
9 N 4c 10 N 4c 3.35 .
9 N 4c 11 N 4c 4.64 .
9 N 4c 12 N 4c 2.86 .
9 N 4c 13 N 4c 3.36 .
9 N 4c 14 N 4c 3.51 .
9 N 4c 15 N 4c 3.24 .
9 N 4c 16 N 4c 2.36 .
10 N 4c 11 N 4c 2.86 .
10 N 4c 12 N 4c 4.64 .
10 N 4c 13 N 4c 3.51 .
10 N 4c 14 N 4c 3.36 .
10 N 4c 15 N 4c 2.36 .
10 N 4c 16 N 4c 3.24 .
11 N 4c 12 N 4c 3.35 .
11 N 4c 13 N 4c 3.24 .
11 N 4c 14 N 4c 2.36 .
11 N 4c 15 N 4c 3.36 .
11 N 4c 16 N 4c 3.51 .
12 N 4c 13 N 4c 2.36 .
12 N 4c 14 N 4c 3.24 .
12 N 4c 15 N 4c 3.51 .
12 N 4c 16 N 4c 3.36 .
13 N 4c 14 N 4c 3.33 .
13 N 4c 15 N 4c 4.81 .
13 N 4c 16 N 4c 2.74 .
14 N 4c 15 N 4c 2.74 .
14 N 4c 16 N 4c 4.81 .
15 N 4c 16 N 4c 3.33 .
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-1245552
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