Navigation

HEAS Data Platform · Materials Science Database

LiCa2US5

Alexandria ALEX

Alex-ID: agm005159065 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiCa2US5
Alex-ID
agm005159065
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
417.69
ų
Cell a
3.9931
Å
Cell b
8.4510
Å
Cell c
12.7381
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2US5
Li
2.00 · 11.1%
Ca
4.00 · 22.2%
U
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-1.9846
eV/atom
Corrected total energy
-111.4093
eV
Raw total energy
-104.7747
eV

Electronic Structure

Indirect band gap
0.0144
eV
Direct band gap
0.0216
eV
DOS at Fermi level
9.4094
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Li3Ca2US6 US2 US3 CaS

Computed at

2023-01-09 15:37:26.051510

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: agm005159065).

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 agm005159065
data_agm005159065
_cell_length_a     3.99311
_cell_length_b     8.45101
_cell_length_c     12.73811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.66533
_cell_volume       417.68898
_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
  Li1 Li 0.56161 0.12321 0.94397 1.00000
  Li2 Li 0.43839 0.87679 0.44397 1.00000
  Ca1 Ca 0.88474 0.76948 0.81032 1.00000
  Ca2 Ca 0.07738 0.15476 0.65663 1.00000
  Ca3 Ca 0.11526 0.23052 0.31032 1.00000
  Ca4 Ca 0.92262 0.84524 0.15663 1.00000
  U1 U 0.77201 0.54402 0.52753 1.00000
  U2 U 0.22799 0.45598 0.02753 1.00000
  S1 S 0.38320 0.76640 0.99648 1.00000
  S2 S 0.71541 0.43081 0.89339 1.00000
  S3 S 0.50143 0.00285 0.77256 1.00000
  S4 S 0.25961 0.51923 0.66699 1.00000
  S5 S 0.92282 0.84564 0.55609 1.00000
  S6 S 0.61680 0.23360 0.49648 1.00000
  S7 S 0.28459 0.56919 0.39339 1.00000
  S8 S 0.49857 0.99715 0.27256 1.00000
  S9 S 0.74039 0.48077 0.16699 1.00000
  S10 S 0.07718 0.15436 0.05609 1.00000
Get direct link