Material:

Cr(FeSe2)2

ID:

MMD-2415

Explore database:

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

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Cr(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

7

Structure search

MP

Lattice parameters:

a (Å)

4.6119

b (Å)

5.9329

c (Å)

6.4009

α (deg.)

114.988

β (deg.)

110.438

γ (deg.)

90.444

Volume (Å3)

146.244

Density (g/cm3)

5.445

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-117.7 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: Cr(FeSe2)2

2 entries found

Compounds with the same elements: Cr-Fe-Se

3 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-Se system

13 entries found

Binary compounds in Fe-Se system

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.52 μB/cell

Averaged magnetic moment

0.93 μB/atom

Magnetic polarization, Js = μ0Ms

0.52 T (= 413.8 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 Cr 1a 0.668659 0.211840 0.010088 2.62 . .
2 Fe 1a 0.209133 0.746895 0.779684 1.73 . .
3 Fe 1a 0.429586 0.682535 0.211120 1.97 . .
4 Se 1a 0.194654 0.357473 0.798216 -0.06 . .
5 Se 1a 0.368678 0.071785 0.198504 -0.09 . .
6 Se 1a 0.651791 0.797270 0.678188 -0.08 . .
7 Se 1a 0.977498 0.632202 0.324199 -0.07 . .
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 Cr 1a 2 Fe 1a 2.93 .
1 Cr 1a 3 Fe 1a 2.94 .
1 Cr 1a 4 Se 1a 2.51 .
1 Cr 1a 5 Se 1a 2.46 .
1 Cr 1a 6 Se 1a 2.46 .
1 Cr 1a 7 Se 1a 2.45 .
2 Fe 1a 3 Fe 1a 2.78 .
2 Fe 1a 4 Se 1a 2.36 .
2 Fe 1a 5 Se 1a 2.38 .
2 Fe 1a 6 Se 1a 2.40 .
2 Fe 1a 7 Se 1a 2.50 .
3 Fe 1a 4 Se 1a 2.35 .
3 Fe 1a 5 Se 1a 2.36 .
3 Fe 1a 6 Se 1a 2.57 .
3 Fe 1a 7 Se 1a 2.43 .
4 Se 1a 5 Se 1a 3.51 .
4 Se 1a 6 Se 1a 3.76 .
4 Se 1a 7 Se 1a 3.57 .
5 Se 1a 6 Se 1a 3.51 .
5 Se 1a 7 Se 1a 3.66 .
6 Se 1a 7 Se 1a 2.98 .
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-673844
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