Material:

Ti(FeSe2)2

ID:

MMD-2216

Explore database:

Compounds with the same formula: Ti(FeSe2)2 (2 entries found)
Compounds with the same elements: Ti-Fe-Se (6 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

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Ti(FeSe2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

13.0146

b (Å)

3.4565

c (Å)

6.1544

α (deg.)

90.000

β (deg.)

116.544

γ (deg.)

90.000

Volume (Å3)

247.673

Density (g/cm3)

6.375

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-558.3 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(FeSe2)2

2 entries found

Compounds with the same elements: Ti-Fe-Se

6 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-Se system

No entries found

Binary compounds in Fe-Se system

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.86 μB/cell

Averaged magnetic moment

0.56 μB/atom

Magnetic polarization, Js = μ0Ms

0.37 T (= 294.4 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 2a 0.253672 0.000000 0.308814 0.04 . .
2 Ti 2a 0.753672 0.500000 0.308814 0.04 . .
3 Fe 2a 0.001302 0.000000 0.002919 2.44 . .
4 Fe 2a 0.501302 0.500000 0.002919 2.44 . .
5 Fe 2a 0.243976 0.500000 0.692637 1.37 . .
6 Fe 2a 0.743976 0.000000 0.692637 1.37 . .
7 Se 2a 0.108988 0.000000 0.458302 -0.01 . .
8 Se 2a 0.608988 0.500000 0.458302 -0.01 . .
9 Se 2a 0.138862 0.500000 0.963329 0.01 . .
10 Se 2a 0.638862 0.000000 0.963329 0.01 . .
11 Se 2a 0.360594 0.000000 0.013299 -0.02 . .
12 Se 2a 0.860594 0.500000 0.013299 -0.02 . .
13 Se 2a 0.392606 0.500000 0.560699 0.00 . .
14 Se 2a 0.892606 0.000000 0.560699 0.00 . .
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 2a 2 Ti 2a 6.73 .
1 Ti 2a 3 Fe 2a 2.97 .
1 Ti 2a 4 Fe 2a 4.40 .
1 Ti 2a 5 Fe 2a 2.97 .
1 Ti 2a 6 Fe 2a 5.73 .
1 Ti 2a 7 Se 2a 2.44 .
1 Ti 2a 8 Se 2a 4.63 .
1 Ti 2a 9 Se 2a 2.63 .
1 Ti 2a 10 Se 2a 4.83 .
1 Ti 2a 11 Se 2a 2.74 .
1 Ti 2a 12 Se 2a 4.91 .
1 Ti 2a 13 Se 2a 2.48 .
1 Ti 2a 14 Se 2a 4.89 .
2 Ti 2a 3 Fe 2a 4.40 .
2 Ti 2a 4 Fe 2a 2.97 .
2 Ti 2a 5 Fe 2a 5.73 .
2 Ti 2a 6 Fe 2a 2.97 .
2 Ti 2a 7 Se 2a 4.63 .
2 Ti 2a 8 Se 2a 2.44 .
2 Ti 2a 9 Se 2a 4.83 .
2 Ti 2a 10 Se 2a 2.63 .
2 Ti 2a 11 Se 2a 4.91 .
2 Ti 2a 12 Se 2a 2.74 .
2 Ti 2a 13 Se 2a 4.89 .
2 Ti 2a 14 Se 2a 2.48 .
3 Fe 2a 4 Fe 2a 6.73 .
3 Fe 2a 5 Fe 2a 4.36 .
3 Fe 2a 6 Fe 2a 3.02 .
3 Fe 2a 7 Se 2a 2.51 .
3 Fe 2a 8 Se 2a 5.00 .
3 Fe 2a 9 Se 2a 2.58 .
3 Fe 2a 10 Se 2a 4.61 .
3 Fe 2a 11 Se 2a 4.65 .
3 Fe 2a 12 Se 2a 2.54 .
3 Fe 2a 13 Se 2a 5.01 .
3 Fe 2a 14 Se 2a 2.44 .
4 Fe 2a 5 Fe 2a 3.02 .
4 Fe 2a 6 Fe 2a 4.36 .
4 Fe 2a 7 Se 2a 5.00 .
4 Fe 2a 8 Se 2a 2.51 .
4 Fe 2a 9 Se 2a 4.61 .
4 Fe 2a 10 Se 2a 2.58 .
4 Fe 2a 11 Se 2a 2.54 .
4 Fe 2a 12 Se 2a 4.65 .
4 Fe 2a 13 Se 2a 2.44 .
4 Fe 2a 14 Se 2a 5.01 .
5 Fe 2a 6 Fe 2a 6.73 .
5 Fe 2a 7 Se 2a 2.43 .
5 Fe 2a 8 Se 2a 4.98 .
5 Fe 2a 9 Se 2a 2.59 .
5 Fe 2a 10 Se 2a 4.95 .
5 Fe 2a 11 Se 2a 2.55 .
5 Fe 2a 12 Se 2a 4.87 .
5 Fe 2a 13 Se 2a 2.41 .
5 Fe 2a 14 Se 2a 4.61 .
6 Fe 2a 7 Se 2a 4.98 .
6 Fe 2a 8 Se 2a 2.43 .
6 Fe 2a 9 Se 2a 4.95 .
6 Fe 2a 10 Se 2a 2.59 .
6 Fe 2a 11 Se 2a 4.87 .
6 Fe 2a 12 Se 2a 2.55 .
6 Fe 2a 13 Se 2a 4.61 .
6 Fe 2a 14 Se 2a 2.41 .
7 Se 2a 8 Se 2a 6.73 .
7 Se 2a 9 Se 2a 3.42 .
7 Se 2a 10 Se 2a 5.48 .
7 Se 2a 11 Se 2a 3.52 .
7 Se 2a 12 Se 2a 3.61 .
7 Se 2a 13 Se 2a 3.86 .
7 Se 2a 14 Se 2a 3.15 .
8 Se 2a 9 Se 2a 5.48 .
8 Se 2a 10 Se 2a 3.42 .
8 Se 2a 11 Se 2a 3.61 .
8 Se 2a 12 Se 2a 3.52 .
8 Se 2a 13 Se 2a 3.15 .
8 Se 2a 14 Se 2a 3.86 .
9 Se 2a 10 Se 2a 6.73 .
9 Se 2a 11 Se 2a 3.26 .
9 Se 2a 12 Se 2a 3.77 .
9 Se 2a 13 Se 2a 3.68 .
9 Se 2a 14 Se 2a 3.51 .
10 Se 2a 11 Se 2a 3.77 .
10 Se 2a 12 Se 2a 3.26 .
10 Se 2a 13 Se 2a 3.51 .
10 Se 2a 14 Se 2a 3.68 .
11 Se 2a 12 Se 2a 6.73 .
11 Se 2a 13 Se 2a 3.46 .
11 Se 2a 14 Se 2a 5.45 .
12 Se 2a 13 Se 2a 5.45 .
12 Se 2a 14 Se 2a 3.46 .
13 Se 2a 14 Se 2a 6.73 .
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-1217350
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