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CrSe2

Alexandria ALEX

Alex-ID: agm005462729 · Space group: C2/m (#12)

Basic Information

Formula
CrSe2
Alex-ID
agm005462729
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.01
ų
Cell a
14.6279
Å
Cell b
14.6457
Å
Cell c
14.6457
Å
α angle
168.30
°
β angle
168.39
°
γ angle
16.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSe2
Cr
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3133
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-34.2561
eV
Raw total energy
-34.2561
eV

Electronic Structure

Indirect band gap
0.1165
eV
Direct band gap
0.4955
eV
DOS at Fermi level
1.1202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3144_spg12

Decomposition

CrSe2

Computed at

2023-03-22 23:48:36.847594

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: agm005462729).

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 agm005462729
data_agm005462729
_cell_length_a     14.62788
_cell_length_b     14.64568
_cell_length_c     14.64568
_cell_angle_alpha  168.30420
_cell_angle_beta   168.38889
_cell_angle_gamma  16.51434
_cell_volume       128.00760
_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 0.93104 0.62555 0.30549 1.00000
  Cr2 Cr 0.06896 0.37445 0.69451 1.00000
  Se1 Se 0.28915 0.07334 0.21581 1.00000
  Se2 Se 0.71085 0.92666 0.78419 1.00000
  Se3 Se 0.39869 0.17784 0.22085 1.00000
  Se4 Se 0.60131 0.82216 0.77915 1.00000
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