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CuSeF

Alexandria ALEX

Alex-ID: agm005676296 · Space group: C2/m (#12)

Basic Information

Formula
CuSeF
Alex-ID
agm005676296
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.21
ų
Cell a
3.2171
Å
Cell b
5.4335
Å
Cell c
6.6535
Å
α angle
68.57
°
β angle
76.08
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSeF
Cu
2.00 · 33.3%
Se
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.9308
eV/atom
Corrected total energy
-23.7270
eV
Raw total energy
-23.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1009
eV
DOS at Fermi level
3.4892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9797_spg12

Decomposition

Cu7F12 SeF4 CuSe

Computed at

2023-06-19 09:03:48.062306

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: agm005676296).

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 agm005676296
data_agm005676296
_cell_length_a     3.21712
_cell_length_b     5.43354
_cell_length_c     6.65349
_cell_angle_alpha  68.57336
_cell_angle_beta   76.08157
_cell_angle_gamma  72.67704
_cell_volume       102.21366
_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
  Cu1 Cu 0.09177 0.19247 0.62168 1.00000
  Cu2 Cu 0.90823 0.80753 0.37832 1.00000
  Se1 Se 0.44136 0.22889 0.88709 1.00000
  Se2 Se 0.55864 0.77111 0.11291 1.00000
  F1 F 0.67922 0.22834 0.41054 1.00000
  F2 F 0.32078 0.77166 0.58946 1.00000
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