Navigation

HEAS Data Platform · Materials Science Database

Ce5H2S5

Alexandria ALEX

Alex-ID: agm003374033 · Space group: C2/m (#12)

Basic Information

Formula
Ce5H2S5
Alex-ID
agm003374033
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.53
ų
Cell a
3.9130
Å
Cell b
6.8465
Å
Cell c
10.7603
Å
α angle
110.29
°
β angle
90.00
°
γ angle
106.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5H2S5
Ce
5.00 · 41.7%
H
2.00 · 16.7%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
-1.8422
eV/atom
Corrected total energy
-78.8926
eV
Raw total energy
-75.5753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
27.7631
Total magnetisation
5.7671
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

CeHS CeS

Computed at

2022-02-08 18:47:16.430106

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: agm003374033).

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 agm003374033
data_agm003374033
_cell_length_a     3.91297
_cell_length_b     6.84645
_cell_length_c     10.76027
_cell_angle_alpha  110.28983
_cell_angle_beta   90.00000
_cell_angle_gamma  106.60465
_cell_volume       257.52588
_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
  Ce1 Ce 0.10503 0.21006 0.40005 1.00000
  Ce2 Ce 0.68120 0.36240 0.79012 1.00000
  Ce3 Ce 0.31880 0.63760 0.20988 1.00000
  Ce4 Ce 0.89497 0.78994 0.59995 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  H1 H 0.06161 0.12323 0.79599 1.00000
  H2 H 0.93839 0.87677 0.20401 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.65979 0.31959 0.04257 1.00000
  S3 S 0.73645 0.47289 0.34715 1.00000
  S4 S 0.26355 0.52711 0.65285 1.00000
  S5 S 0.34021 0.68041 0.95743 1.00000
Get direct link