Material:

Ti(FeSe2)2

ID:

MMD-2418

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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Ti(FeSe2)2

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.9953

b (Å)

6.0840

c (Å)

6.3711

α (deg.)

90.643

β (deg.)

106.828

γ (deg.)

101.610

Volume (Å3)

144.803

Density (g/cm3)

5.452

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-505.5 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

1.94 μB/cell

Averaged magnetic moment

0.28 μB/atom

Magnetic polarization, Js = μ0Ms

0.16 T (= 127.3 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 1e 0.500000 0.500000 0.000000 -0.03 . .
2 Fe 2i 0.877213 0.190432 0.959224 0.99 . .
3 Fe 2i 0.122787 0.809568 0.040776 0.99 . .
4 Se 2i 0.738281 0.930638 0.212900 -0.02 . .
5 Se 2i 0.126906 0.465207 0.265857 -0.01 . .
6 Se 2i 0.261719 0.069362 0.787100 -0.02 . .
7 Se 2i 0.873094 0.534793 0.734143 -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 1e 2 Fe 2i 2.69 .
1 Ti 1e 3 Fe 2i 2.69 .
1 Ti 1e 4 Se 2i 2.79 .
1 Ti 1e 5 Se 2i 2.55 .
1 Ti 1e 6 Se 2i 2.79 .
1 Ti 1e 7 Se 2i 2.55 .
2 Fe 2i 3 Fe 2i 2.69 .
2 Fe 2i 4 Se 2i 2.38 .
2 Fe 2i 5 Se 2i 2.39 .
2 Fe 2i 6 Se 2i 2.34 .
2 Fe 2i 7 Se 2i 2.55 .
3 Fe 2i 4 Se 2i 2.34 .
3 Fe 2i 5 Se 2i 2.55 .
3 Fe 2i 6 Se 2i 2.38 .
3 Fe 2i 7 Se 2i 2.39 .
4 Se 2i 5 Se 2i 3.28 .
4 Se 2i 6 Se 2i 3.07 .
4 Se 2i 7 Se 2i 4.09 .
5 Se 2i 6 Se 2i 4.09 .
5 Se 2i 7 Se 2i 3.30 .
6 Se 2i 7 Se 2i 3.28 .
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-675929
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