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InFe2CuSe4

Alexandria ALEX

Alex-ID: agm005489645 · Space group: I-42m (#121)

Basic Information

Formula
InFe2CuSe4
Alex-ID
agm005489645
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
191.90
ų
Cell a
7.0712
Å
Cell b
7.0712
Å
Cell c
7.0712
Å
α angle
131.91
°
β angle
131.91
°
γ angle
70.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe2CuSe4
In
1.00 · 12.5%
Fe
2.00 · 25.0%
Cu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-0.1910
eV/atom
Corrected total energy
-39.3453
eV
Raw total energy
-39.3453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.5021
Total magnetisation
7.7780
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

FeSe InCuSe2

Computed at

2023-03-18 20:57:55.679915

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005489645).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005489645
data_agm005489645
_cell_length_a     7.07116
_cell_length_b     7.07116
_cell_length_c     7.07116
_cell_angle_alpha  131.90922
_cell_angle_beta   131.90922
_cell_angle_gamma  70.37244
_cell_volume       191.89975
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  In1 In 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.86514 0.39936 0.00000 1.00000
  Se2 Se 0.13486 0.13486 0.53422 1.00000
  Se3 Se 0.60064 0.60064 0.46578 1.00000
  Se4 Se 0.39936 0.86514 0.00000 1.00000
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