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Cs2UGaS5

Alexandria ALEX

Alex-ID: agm005158767 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Cs2UGaS5
Alex-ID
agm005158767
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
604.32
ų
Cell a
4.0663
Å
Cell b
10.1671
Å
Cell c
14.9187
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UGaS5
Cs
4.00 · 22.2%
U
2.00 · 11.1%
Ga
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-1.5192
eV/atom
Corrected total energy
-100.6803
eV
Raw total energy
-94.0457
eV

Electronic Structure

Indirect band gap
0.0308
eV
Direct band gap
0.0368
eV
DOS at Fermi level
9.6892
Total magnetisation
1.9888
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Cs2US4 CsGaS2 CsU2S5

Computed at

2023-01-19 13:53:33.266880

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: agm005158767).

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 agm005158767
data_agm005158767
_cell_length_a     4.06630
_cell_length_b     10.16707
_cell_length_c     14.91873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.53545
_cell_volume       604.31763
_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 0.87285 0.74570 0.82432 1.00000
  Cs2 Cs 0.11632 0.23264 0.68169 1.00000
  Cs3 Cs 0.12715 0.25430 0.32432 1.00000
  Cs4 Cs 0.88368 0.76736 0.18169 1.00000
  U1 U 0.80066 0.60132 0.52372 1.00000
  U2 U 0.19934 0.39868 0.02372 1.00000
  Ga1 Ga 0.57016 0.14033 0.92551 1.00000
  Ga2 Ga 0.42984 0.85967 0.42551 1.00000
  S1 S 0.32082 0.64164 0.00661 1.00000
  S2 S 0.68829 0.37659 0.90160 1.00000
  S3 S 0.51035 0.02070 0.80545 1.00000
  S4 S 0.30136 0.60271 0.63624 1.00000
  S5 S 0.93687 0.87373 0.51883 1.00000
  S6 S 0.67918 0.35836 0.50661 1.00000
  S7 S 0.31171 0.62341 0.40160 1.00000
  S8 S 0.48965 0.97930 0.30545 1.00000
  S9 S 0.69864 0.39729 0.13624 1.00000
  S10 S 0.06313 0.12627 0.01883 1.00000
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