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Cr(FeSe2)2

Alexandria ALEX

Alex-ID: agm005485604 · Space group: P-3m1 (#164)

Basic Information

Formula
Cr(FeSe2)2
Alex-ID
agm005485604
Elements
3
Sites
7
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
122.36
ų
Cell a
3.4918
Å
Cell b
3.4918
Å
Cell c
11.5874
Å
α angle
90.04
°
β angle
90.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(FeSe2)2
Cr
1.00 · 14.3%
Fe
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1943
eV/atom
Formation energy
-0.1865
eV/atom
Corrected total energy
-41.8167
eV
Raw total energy
-41.8167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.6150
Total magnetisation
4.8779
μB

Additional Information

Prototype ID

AB2C4_554_spg12

Decomposition

FeSe FeSe2 Cr2Se3

Computed at

2023-03-19 09:12:44.392204

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: agm005485604).

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 agm005485604
data_agm005485604
_cell_length_a     3.49181
_cell_length_b     3.49181
_cell_length_c     11.58741
_cell_angle_alpha  90.04385
_cell_angle_beta   90.04385
_cell_angle_gamma  60.00262
_cell_volume       122.35716
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.00049 0.00049 0.26467 1.00000
  Fe2 Fe 0.99951 0.99951 0.73533 1.00000
  Se1 Se 0.33400 0.33400 0.37206 1.00000
  Se2 Se 0.66600 0.66600 0.62794 1.00000
  Se3 Se 0.33313 0.33313 0.86966 1.00000
  Se4 Se 0.66687 0.66687 0.13034 1.00000
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