Navigation

HEAS Data Platform · Materials Science Database

CrSe4

Alexandria ALEX

Alex-ID: agm005408963 · Space group: I4/mmm (#139)

Basic Information

Formula
CrSe4
Alex-ID
agm005408963
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.13
ų
Cell a
5.7137
Å
Cell b
5.7137
Å
Cell c
5.7137
Å
α angle
122.67
°
β angle
122.67
°
γ angle
85.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSe4
Cr
1.00 · 20.0%
Se
4.00 · 80.0%

Energy & Stability

Energy above hull
0.5355
eV/atom
Formation energy
0.2428
eV/atom
Corrected total energy
-22.3716
eV
Raw total energy
-22.3716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4048
Total magnetisation
3.8314
μB

Additional Information

Prototype ID

AB4_268_spg139

Decomposition

CrSe2 Se

Computed at

2023-03-17 13:01:32.473267

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: agm005408963).

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 agm005408963
data_agm005408963
_cell_length_a     5.71372
_cell_length_b     5.71372
_cell_length_c     5.71372
_cell_angle_alpha  122.67406
_cell_angle_beta   122.67406
_cell_angle_gamma  85.42760
_cell_volume       126.12982
_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
  Se1 Se 0.25000 0.75000 0.50000 1.00000
  Se2 Se 0.75000 0.25000 0.50000 1.00000
  Se3 Se 0.28957 0.28957 0.00000 1.00000
  Se4 Se 0.71043 0.71043 0.00000 1.00000
Get direct link