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Cs2UBiTe5

Alexandria ALEX

Alex-ID: agm005160780 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2UBiTe5
Alex-ID
agm005160780
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
851.80
ų
Cell a
4.7537
Å
Cell b
11.1369
Å
Cell c
16.4688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UBiTe5
Cs
4.00 · 22.2%
U
2.00 · 11.1%
Bi
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.6342
eV/atom
Corrected total energy
-76.5961
eV
Raw total energy
-76.5961
eV

Electronic Structure

Indirect band gap
0.0188
eV
Direct band gap
0.0188
eV
DOS at Fermi level
12.1762
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CsUTe3 CsBiTe2

Computed at

2023-01-19 13:51:18.205051

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: agm005160780).

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 agm005160780
data_agm005160780
_cell_length_a     4.75371
_cell_length_b     11.13688
_cell_length_c     16.46883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.32296
_cell_volume       851.79649
_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 0.86514 0.73028 0.81451 1.00000
  Cs2 Cs 0.11294 0.22587 0.67149 1.00000
  Cs3 Cs 0.13486 0.26972 0.31451 1.00000
  Cs4 Cs 0.88706 0.77413 0.17149 1.00000
  U1 U 0.79943 0.59886 0.52974 1.00000
  U2 U 0.20057 0.40114 0.02974 1.00000
  Bi1 Bi 0.55240 0.10480 0.93088 1.00000
  Bi2 Bi 0.44760 0.89520 0.43088 1.00000
  Te1 Te 0.32907 0.65813 0.99761 1.00000
  Te2 Te 0.68842 0.37684 0.90623 1.00000
  Te3 Te 0.49899 0.99797 0.77294 1.00000
  Te4 Te 0.29237 0.58474 0.64329 1.00000
  Te5 Te 0.93639 0.87278 0.55730 1.00000
  Te6 Te 0.67093 0.34187 0.49761 1.00000
  Te7 Te 0.31158 0.62316 0.40623 1.00000
  Te8 Te 0.50101 0.00203 0.27294 1.00000
  Te9 Te 0.70763 0.41526 0.14329 1.00000
  Te10 Te 0.06361 0.12722 0.05730 1.00000
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