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Cs3U2CuSe6

Alexandria ALEX

Alex-ID: agm004635571 · Space group: C2/m (#12)

Basic Information

Formula
Cs3U2CuSe6
Alex-ID
agm004635571
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.74
ų
Cell a
7.6038
Å
Cell b
7.6038
Å
Cell c
8.5606
Å
α angle
97.12
°
β angle
97.12
°
γ angle
124.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3U2CuSe6
Cs
3.00 · 25.0%
U
2.00 · 16.7%
Cu
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-1.0181
eV/atom
Corrected total energy
-62.4666
eV
Raw total energy
-62.4666
eV

Electronic Structure

Indirect band gap
0.0073
eV
Direct band gap
0.0279
eV
DOS at Fermi level
11.4519
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Cs2USe3 CsUCuSe3

Computed at

2022-06-27 04:41:31.746910

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: agm004635571).

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 agm004635571
data_agm004635571
_cell_length_a     7.60383
_cell_length_b     7.60383
_cell_length_c     8.56059
_cell_angle_alpha  97.12271
_cell_angle_beta   97.12271
_cell_angle_gamma  124.19969
_cell_volume       394.73759
_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
  Cs1 Cs 0.15070 0.84930 0.50000 1.00000
  Cs2 Cs 0.84930 0.15070 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  U1 U 0.33472 0.66528 0.00000 1.00000
  U2 U 0.66528 0.33472 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.94381 0.56867 0.80343 1.00000
  Se2 Se 0.75080 0.75080 0.15194 1.00000
  Se3 Se 0.05619 0.43133 0.19657 1.00000
  Se4 Se 0.56867 0.94381 0.80343 1.00000
  Se5 Se 0.24920 0.24920 0.84806 1.00000
  Se6 Se 0.43133 0.05619 0.19657 1.00000
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