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Cs2UTe5Au

Alexandria ALEX

Alex-ID: agm005160284 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2UTe5Au
Alex-ID
agm005160284
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
801.68
ų
Cell a
4.4236
Å
Cell b
11.8741
Å
Cell c
15.5346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UTe5Au
Cs
4.00 · 22.2%
U
2.00 · 11.1%
Te
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.5869
eV/atom
Corrected total energy
-74.5375
eV
Raw total energy
-74.5375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
16.5387
Total magnetisation
0.6126
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CsUTe3 CsTeAu CsUTe6

Computed at

2023-01-19 13:51:17.925056

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: agm005160284).

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 agm005160284
data_agm005160284
_cell_length_a     4.42356
_cell_length_b     11.87406
_cell_length_c     15.53456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.73518
_cell_volume       801.68105
_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 0.87721 0.75442 0.82457 1.00000
  Cs2 Cs 0.12888 0.25776 0.69936 1.00000
  Cs3 Cs 0.12279 0.24558 0.32457 1.00000
  Cs4 Cs 0.87112 0.74224 0.19936 1.00000
  U1 U 0.80001 0.60002 0.51244 1.00000
  U2 U 0.19999 0.39998 0.01244 1.00000
  Te1 Te 0.32160 0.64320 0.01123 1.00000
  Te2 Te 0.70763 0.41526 0.88118 1.00000
  Te3 Te 0.51186 0.02373 0.80232 1.00000
  Te4 Te 0.30139 0.60277 0.64260 1.00000
  Te5 Te 0.92538 0.85076 0.52609 1.00000
  Te6 Te 0.67840 0.35680 0.51123 1.00000
  Te7 Te 0.29237 0.58474 0.38118 1.00000
  Te8 Te 0.48814 0.97627 0.30232 1.00000
  Te9 Te 0.69861 0.39723 0.14260 1.00000
  Te10 Te 0.07462 0.14924 0.02609 1.00000
  Au1 Au 0.59143 0.18287 0.92419 1.00000
  Au2 Au 0.40857 0.81713 0.42419 1.00000
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