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Cr3Se4

Alexandria ALEX

Alex-ID: agm005488257 · Space group: C2/m (#12)

Basic Information

Formula
Cr3Se4
Alex-ID
agm005488257
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.18
ų
Cell a
6.9061
Å
Cell b
6.9061
Å
Cell c
6.4374
Å
α angle
63.84
°
β angle
63.84
°
γ angle
30.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Se4
Cr
3.00 · 42.9%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5008
eV/atom
Corrected total energy
-46.3384
eV
Raw total energy
-46.3384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
2.0790
Total magnetisation
9.9742
μB

Additional Information

Prototype ID

A3B4_0_spg12

Decomposition

Cr3Se4

Computed at

2023-03-17 22:55:31.050951

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: agm005488257).

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 agm005488257
data_agm005488257
_cell_length_a     6.90607
_cell_length_b     6.90607
_cell_length_c     6.43741
_cell_angle_alpha  63.83864
_cell_angle_beta   63.83864
_cell_angle_gamma  30.89363
_cell_volume       140.18142
_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 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.23800 0.23800 0.78269 1.00000
  Cr3 Cr 0.76200 0.76200 0.21731 1.00000
  Se1 Se 0.86578 0.86578 0.47723 1.00000
  Se2 Se 0.13422 0.13422 0.52277 1.00000
  Se3 Se 0.37760 0.37760 0.95070 1.00000
  Se4 Se 0.62240 0.62240 0.04930 1.00000
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