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CrSe2

Alexandria ALEX

Alex-ID: agm008010972 · Space group: Cm (#8)

Basic Information

Formula
CrSe2
Alex-ID
agm008010972
Elements
2
Sites
3
Space group
Cm (#8)
Crystal system
monoclinic
Volume
64.89
ų
Cell a
3.2127
Å
Cell b
3.2127
Å
Cell c
7.6060
Å
α angle
74.97
°
β angle
105.03
°
γ angle
119.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrSe2
Cr
1.00 · 33.3%
Se
2.00 · 66.7%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.4876
eV/atom
Corrected total energy
-18.0673
eV
Raw total energy
-18.0673
eV

Electronic Structure

Indirect band gap
0.8029
eV
Direct band gap
0.8749
eV
DOS at Fermi level
-0.0324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8_spg69

Decomposition

CrSe2

Computed at

2024-12-05 02:24:47

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: agm008010972).

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 agm008010972
data_agm008010972
_cell_length_a     3.21269
_cell_length_b     3.21269
_cell_length_c     7.60602
_cell_angle_alpha  74.97189
_cell_angle_beta   105.02811
_cell_angle_gamma  119.95708
_cell_volume       64.89500
_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 0.00476 0.99524 0.99984 1.00000
  Se1 Se 0.76013 0.23987 0.21657 1.00000
  Se2 Se 0.58260 0.41740 0.78309 1.00000
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