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Cr(FeSe2)2

Alexandria ALEX

Alex-ID: agm005252233 · Space group: Cm (#8)

Basic Information

Formula
Cr(FeSe2)2
Alex-ID
agm005252233
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
122.38
ų
Cell a
6.5847
Å
Cell b
6.5847
Å
Cell c
6.2183
Å
α angle
62.99
°
β angle
62.99
°
γ angle
30.98
°

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
0.0964
eV/atom
Formation energy
-0.2844
eV/atom
Corrected total energy
-42.5017
eV
Raw total energy
-42.5017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
6.8045
Total magnetisation
6.6850
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

FeSe FeSe2 Cr2Se3

Computed at

2023-04-20 22:27:15.945418

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: agm005252233).

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 agm005252233
data_agm005252233
_cell_length_a     6.58465
_cell_length_b     6.58465
_cell_length_c     6.21827
_cell_angle_alpha  62.98547
_cell_angle_beta   62.98547
_cell_angle_gamma  30.97572
_cell_volume       122.38125
_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 0.24158 0.24158 0.78940 1.00000
  Fe1 Fe 0.50121 0.50121 0.50338 1.00000
  Fe2 Fe 0.75832 0.75832 0.20812 1.00000
  Se1 Se 0.13405 0.13405 0.52535 1.00000
  Se2 Se 0.86613 0.86613 0.46851 1.00000
  Se3 Se 0.61218 0.61218 0.05796 1.00000
  Se4 Se 0.38652 0.38652 0.94728 1.00000
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