Navigation

HEAS Data Platform · Materials Science Database

LiCa(PS3)2

Alexandria ALEX

Alex-ID: agm004979862 · Space group: C2/c (#15)

Basic Information

Formula
LiCa(PS3)2
Alex-ID
agm004979862
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
470.21
ų
Cell a
7.3094
Å
Cell b
8.4556
Å
Cell c
8.4556
Å
α angle
82.87
°
β angle
71.57
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa(PS3)2
Li
2.00 · 10.0%
Ca
2.00 · 10.0%
P
4.00 · 20.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1576
eV/atom
Formation energy
-1.0621
eV/atom
Corrected total energy
-100.2425
eV
Raw total energy
-92.2810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1902
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D6_426_spg15

Decomposition

P2S5 Li3PS4 CaPS3

Computed at

2022-07-26 21:10:18.316533

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: agm004979862).

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 agm004979862
data_agm004979862
_cell_length_a     7.30945
_cell_length_b     8.45565
_cell_length_c     8.45565
_cell_angle_alpha  82.86882
_cell_angle_beta   71.57085
_cell_angle_gamma  71.57085
_cell_volume       470.21160
_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 0.25000 0.25124 0.74876 1.00000
  Li2 Li 0.75000 0.74876 0.25124 1.00000
  Ca1 Ca 0.25000 0.86680 0.13320 1.00000
  Ca2 Ca 0.75000 0.13320 0.86680 1.00000
  P1 P 0.30657 0.78282 0.63315 1.00000
  P2 P 0.19343 0.36685 0.21718 1.00000
  P3 P 0.69343 0.21718 0.36685 1.00000
  P4 P 0.80657 0.63315 0.78282 1.00000
  S1 S 0.16978 0.96210 0.81236 1.00000
  S2 S 0.33022 0.18764 0.03790 1.00000
  S3 S 0.83022 0.03790 0.18764 1.00000
  S4 S 0.66978 0.81236 0.96210 1.00000
  S5 S 0.38988 0.88693 0.40215 1.00000
  S6 S 0.11012 0.59785 0.11307 1.00000
  S7 S 0.61012 0.11307 0.59785 1.00000
  S8 S 0.88988 0.40215 0.88693 1.00000
  S9 S 0.03843 0.68941 0.59967 1.00000
  S10 S 0.46157 0.40033 0.31059 1.00000
  S11 S 0.96157 0.31059 0.40033 1.00000
  S12 S 0.53843 0.59967 0.68941 1.00000
Get direct link