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Cs2UAuS5

Alexandria ALEX

Alex-ID: agm005158987 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2UAuS5
Alex-ID
agm005158987
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
598.86
ų
Cell a
4.0300
Å
Cell b
10.6400
Å
Cell c
14.2237
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UAuS5
Cs
4.00 · 22.2%
U
2.00 · 11.1%
Au
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1376
eV/atom
Formation energy
-1.2793
eV/atom
Corrected total energy
-96.8588
eV
Raw total energy
-90.2242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Cs(US3)2 Cs2US4 Cs3AuS13 CsAu3S2

Computed at

2023-01-19 13:53:31.798903

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: agm005158987).

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 agm005158987
data_agm005158987
_cell_length_a     4.02997
_cell_length_b     10.64004
_cell_length_c     14.22375
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.91646
_cell_volume       598.86392
_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 0.87538 0.75077 0.81645 1.00000
  Cs2 Cs 0.12199 0.24398 0.69257 1.00000
  Cs3 Cs 0.12462 0.24923 0.31645 1.00000
  Cs4 Cs 0.87801 0.75602 0.19257 1.00000
  U1 U 0.79551 0.59101 0.50844 1.00000
  U2 U 0.20449 0.40899 0.00844 1.00000
  Au1 Au 0.56948 0.13896 0.94180 1.00000
  Au2 Au 0.43052 0.86104 0.44180 1.00000
  S1 S 0.32057 0.64113 0.00607 1.00000
  S2 S 0.70465 0.40930 0.88925 1.00000
  S3 S 0.51101 0.02203 0.80468 1.00000
  S4 S 0.29319 0.58637 0.62559 1.00000
  S5 S 0.91687 0.83374 0.53912 1.00000
  S6 S 0.67943 0.35887 0.50607 1.00000
  S7 S 0.29535 0.59070 0.38925 1.00000
  S8 S 0.48899 0.97797 0.30468 1.00000
  S9 S 0.70681 0.41363 0.12559 1.00000
  S10 S 0.08313 0.16626 0.03912 1.00000
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