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Cr5Se4

Alexandria ALEX

Alex-ID: agm002145249 · Space group: I4/m (#87)

Basic Information

Formula
Cr5Se4
Alex-ID
agm002145249
Elements
2
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
145.19
ų
Cell a
3.6946
Å
Cell b
6.5349
Å
Cell c
6.5353
Å
α angle
85.41
°
β angle
73.59
°
γ angle
73.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Se4
Cr
5.00 · 55.6%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.2310
eV/atom
Corrected total energy
-64.1584
eV
Raw total energy
-64.1584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
7.4013
Total magnetisation
3.8029
μB

Additional Information

Prototype ID

A4B5_62_spg139

Decomposition

Cr3Se4 Cr

Computed at

2023-03-25 02:11:22.418519

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: agm002145249).

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 agm002145249
data_agm002145249
_cell_length_a     3.69457
_cell_length_b     6.53489
_cell_length_c     6.53532
_cell_angle_alpha  85.40546
_cell_angle_beta   73.58598
_cell_angle_gamma  73.58927
_cell_volume       145.18967
_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
  Cr2 Cr 0.32839 0.27121 0.07216 1.00000
  Cr3 Cr 0.59942 0.07230 0.72880 1.00000
  Cr4 Cr 0.40058 0.92770 0.27120 1.00000
  Cr5 Cr 0.67161 0.72879 0.92784 1.00000
  Se1 Se 0.06842 0.65932 0.20374 1.00000
  Se2 Se 0.72800 0.20361 0.34057 1.00000
  Se3 Se 0.27200 0.79639 0.65943 1.00000
  Se4 Se 0.93158 0.34068 0.79626 1.00000
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