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Cr2Se3

Alexandria ALEX

Alex-ID: agm002145139 · Space group: R-3 (#148)

Basic Information

Formula
Cr2Se3
Alex-ID
agm002145139
Elements
2
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
205.41
ų
Cell a
6.3557
Å
Cell b
6.3578
Å
Cell c
6.9238
Å
α angle
62.66
°
β angle
62.68
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Se3
Cr
4.00 · 40.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5257
eV/atom
Corrected total energy
-64.6938
eV
Raw total energy
-64.6938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
1.3550
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

A2B3_21_spg148

Decomposition

Cr2Se3

Computed at

2018-06-05 04:09:21

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: agm002145139).

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 agm002145139
data_agm002145139
_cell_length_a     6.35573
_cell_length_b     6.35779
_cell_length_c     6.92384
_cell_angle_alpha  62.65609
_cell_angle_beta   62.67690
_cell_angle_gamma  59.98247
_cell_volume       205.40811
_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 0.32438 0.32438 0.02704 1.00000
  Cr2 Cr 0.50000 0.50000 0.49998 1.00000
  Cr3 Cr 0.99996 0.99995 0.00013 1.00000
  Cr4 Cr 0.67566 0.67566 0.97284 1.00000
  Se1 Se 0.40488 0.73923 0.76118 1.00000
  Se2 Se 0.26092 0.90546 0.23863 1.00000
  Se3 Se 0.73917 0.09456 0.76137 1.00000
  Se4 Se 0.59502 0.26086 0.23882 1.00000
  Se5 Se 0.90545 0.59497 0.23880 1.00000
  Se6 Se 0.09457 0.40492 0.76121 1.00000
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