Navigation

HEAS Data Platform · Materials Science Database

Cs2UAsS5

Alexandria ALEX

Alex-ID: agm005159286 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2UAsS5
Alex-ID
agm005159286
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
625.62
ų
Cell a
4.2719
Å
Cell b
9.8347
Å
Cell c
15.2551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UAsS5
Cs
4.00 · 22.2%
U
2.00 · 11.1%
As
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0732
eV/atom
Formation energy
-1.3583
eV/atom
Corrected total energy
-101.0253
eV
Raw total energy
-94.3907
eV

Electronic Structure

Indirect band gap
0.0271
eV
Direct band gap
0.0277
eV
DOS at Fermi level
9.4916
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

CsUAsS4 Cs2US4 Cs3As7S12 Cs5As5S9

Computed at

2023-01-19 13:53:16.099156

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: agm005159286).

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 agm005159286
data_agm005159286
_cell_length_a     4.27193
_cell_length_b     9.83469
_cell_length_c     15.25511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.54385
_cell_volume       625.61548
_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 0.86191 0.72381 0.81414 1.00000
  Cs2 Cs 0.10481 0.20963 0.65618 1.00000
  Cs3 Cs 0.13809 0.27619 0.31414 1.00000
  Cs4 Cs 0.89519 0.79037 0.15618 1.00000
  U1 U 0.80055 0.60109 0.53159 1.00000
  U2 U 0.19945 0.39891 0.03159 1.00000
  As1 As 0.55308 0.10617 0.93328 1.00000
  As2 As 0.44692 0.89383 0.43328 1.00000
  S1 S 0.32376 0.64752 0.99273 1.00000
  S2 S 0.67496 0.34991 0.91636 1.00000
  S3 S 0.51206 0.02412 0.80050 1.00000
  S4 S 0.28943 0.57885 0.63752 1.00000
  S5 S 0.93423 0.86847 0.54167 1.00000
  S6 S 0.67624 0.35248 0.49273 1.00000
  S7 S 0.32504 0.65009 0.41636 1.00000
  S8 S 0.48794 0.97588 0.30050 1.00000
  S9 S 0.71057 0.42115 0.13752 1.00000
  S10 S 0.06577 0.13153 0.04167 1.00000
Get direct link