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U6CoSe12

Alexandria ALEX

Alex-ID: agm003689986 · Space group: R-3 (#148)

Basic Information

Formula
U6CoSe12
Alex-ID
agm003689986
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
494.34
ų
Cell a
8.0615
Å
Cell b
8.0615
Å
Cell c
8.0615
Å
α angle
100.40
°
β angle
100.40
°
γ angle
100.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6CoSe12
U
6.00 · 31.6%
Co
1.00 · 5.3%
Se
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.9812
eV/atom
Corrected total energy
-135.3835
eV
Raw total energy
-135.3835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.9992
Total magnetisation
14.9338
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

U7Se12 U8CoSe17 Co

Computed at

2022-04-12 19:10:34.414763

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: agm003689986).

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 agm003689986
data_agm003689986
_cell_length_a     8.06145
_cell_length_b     8.06145
_cell_length_c     8.06145
_cell_angle_alpha  100.40416
_cell_angle_beta   100.40416
_cell_angle_gamma  100.40416
_cell_volume       494.34271
_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
  U1 U 0.70761 0.87173 0.37064 1.00000
  U2 U 0.62936 0.29239 0.12827 1.00000
  U3 U 0.12827 0.62936 0.29239 1.00000
  U4 U 0.29239 0.12827 0.62936 1.00000
  U5 U 0.37064 0.70761 0.87173 1.00000
  U6 U 0.87173 0.37064 0.70761 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.82348 0.57228 0.42945 1.00000
  Se2 Se 0.42945 0.82348 0.57228 1.00000
  Se3 Se 0.57228 0.42945 0.82348 1.00000
  Se4 Se 0.17652 0.42772 0.57055 1.00000
  Se5 Se 0.57055 0.17652 0.42772 1.00000
  Se6 Se 0.42772 0.57055 0.17652 1.00000
  Se7 Se 0.06061 0.96907 0.30438 1.00000
  Se8 Se 0.03093 0.69562 0.93939 1.00000
  Se9 Se 0.69562 0.93939 0.03093 1.00000
  Se10 Se 0.93939 0.03093 0.69562 1.00000
  Se11 Se 0.96907 0.30438 0.06061 1.00000
  Se12 Se 0.30438 0.06061 0.96907 1.00000
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