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U2BiSe6

Alexandria ALEX

Alex-ID: agm005756892 · Space group: C2/m (#12)

Basic Information

Formula
U2BiSe6
Alex-ID
agm005756892
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.41
ų
Cell a
4.1659
Å
Cell b
8.4311
Å
Cell c
9.2598
Å
α angle
102.94
°
β angle
103.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2BiSe6
U
2.00 · 22.2%
Bi
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.8788
eV/atom
Corrected total energy
-55.3102
eV
Raw total energy
-55.3101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.5490
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_2189_spg12

Decomposition

UBiSe4 USe2

Computed at

2023-07-09 13:04:28.844119

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: agm005756892).

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 agm005756892
data_agm005756892
_cell_length_a     4.16586
_cell_length_b     8.43115
_cell_length_c     9.25981
_cell_angle_alpha  102.94251
_cell_angle_beta   102.99953
_cell_angle_gamma  90.00000
_cell_volume       308.41126
_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 0.83389 0.67379 0.66778 1.00000
  U2 U 0.16611 0.32621 0.33222 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.33159 0.89488 0.66318 1.00000
  Se2 Se 0.01063 0.25304 0.02126 1.00000
  Se3 Se 0.67341 0.55775 0.34681 1.00000
  Se4 Se 0.98937 0.74696 0.97874 1.00000
  Se5 Se 0.66841 0.10512 0.33682 1.00000
  Se6 Se 0.32659 0.44225 0.65319 1.00000
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