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CsBa(USe3)2

Alexandria ALEX

Alex-ID: agm065864962 · Space group: R3 (#146)

Basic Information

Formula
CsBa(USe3)2
Alex-ID
agm065864962
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
331.07
ų
Cell a
7.7605
Å
Cell b
7.7605
Å
Cell c
7.7605
Å
α angle
60.08
°
β angle
60.08
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa(USe3)2
Cs
1.00 · 10.0%
Ba
1.00 · 10.0%
U
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-1.3540
eV/atom
Corrected total energy
-59.8392
eV
Raw total energy
-59.8392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3497
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_18_spg146

Decomposition

Cs2Ba(USe3)2 Ba5(USe4)3 Cs3Ba2USe6 CsU2Se5

Computed at

2025-01-25 04:00:08

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: agm065864962).

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 agm065864962
data_agm065864962
_cell_length_a     7.76045
_cell_length_b     7.76045
_cell_length_c     7.76045
_cell_angle_alpha  60.07900
_cell_angle_beta   60.07900
_cell_angle_gamma  60.07900
_cell_volume       331.07243
_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 0.23508 0.23508 0.23508 1.00000
  Ba1 Ba 0.71557 0.71557 0.71557 1.00000
  U1 U 0.48452 0.48452 0.48452 1.00000
  U2 U 0.98655 0.98655 0.98655 1.00000
  Se1 Se 0.30069 0.17094 0.73739 1.00000
  Se2 Se 0.73739 0.30069 0.17094 1.00000
  Se3 Se 0.17094 0.73739 0.30069 1.00000
  Se4 Se 0.70205 0.76943 0.24205 1.00000
  Se5 Se 0.24205 0.70205 0.76943 1.00000
  Se6 Se 0.76943 0.24205 0.70205 1.00000
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