Navigation

HEAS Data Platform · Materials Science Database

Cs2UBeS5

Alexandria ALEX

Alex-ID: agm005159504 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2UBeS5
Alex-ID
agm005159504
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
581.51
ų
Cell a
3.9882
Å
Cell b
10.0834
Å
Cell c
14.7517
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UBeS5
Cs
4.00 · 22.2%
U
2.00 · 11.1%
Be
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-1.4859
eV/atom
Corrected total energy
-101.4746
eV
Raw total energy
-94.8400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
5.1666
Total magnetisation
1.3546
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

Cs2US4 BeS

Computed at

2023-01-21 06:39:44.069545

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: agm005159504).

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 agm005159504
data_agm005159504
_cell_length_a     3.98815
_cell_length_b     10.08337
_cell_length_c     14.75169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.40593
_cell_volume       581.50860
_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 0.87838 0.75676 0.82558 1.00000
  Cs2 Cs 0.11990 0.23980 0.68889 1.00000
  Cs3 Cs 0.12162 0.24324 0.32558 1.00000
  Cs4 Cs 0.88010 0.76020 0.18889 1.00000
  U1 U 0.80481 0.60963 0.51853 1.00000
  U2 U 0.19519 0.39037 0.01853 1.00000
  Be1 Be 0.57977 0.15954 0.92557 1.00000
  Be2 Be 0.42023 0.84046 0.42557 1.00000
  S1 S 0.31730 0.63460 0.00756 1.00000
  S2 S 0.68699 0.37398 0.89846 1.00000
  S3 S 0.51801 0.03601 0.81976 1.00000
  S4 S 0.30528 0.61055 0.63390 1.00000
  S5 S 0.93212 0.86424 0.50572 1.00000
  S6 S 0.68270 0.36540 0.50756 1.00000
  S7 S 0.31301 0.62602 0.39846 1.00000
  S8 S 0.48199 0.96399 0.31976 1.00000
  S9 S 0.69472 0.38945 0.13390 1.00000
  S10 S 0.06788 0.13576 0.00572 1.00000
Get direct link