Navigation

HEAS Data Platform · Materials Science Database

Ce2Er3S8

Alexandria ALEX

Alex-ID: agm005641285 · Space group: P2/m (#10)

Basic Information

Formula
Ce2Er3S8
Alex-ID
agm005641285
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
359.42
ų
Cell a
4.0307
Å
Cell b
13.3237
Å
Cell c
12.9499
Å
α angle
148.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er3S8
Ce
2.00 · 15.4%
Er
3.00 · 23.1%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0772
eV/atom
Formation energy
-2.3445
eV/atom
Corrected total energy
-89.0548
eV
Raw total energy
-83.7471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.2844
Total magnetisation
1.0320
μB

Additional Information

Prototype ID

A2B3C8_353_spg10

Decomposition

CeS2 Ce3S5 Er2S3

Computed at

2023-06-19 04:34:00.997215

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: agm005641285).

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 agm005641285
data_agm005641285
_cell_length_a     4.03069
_cell_length_b     13.32374
_cell_length_c     12.94992
_cell_angle_alpha  148.88113
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.42486
_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 0.50000 0.26663 0.51708 1.00000
  Ce2 Ce 0.50000 0.73337 0.48292 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 1.00000 0.24349 0.97738 1.00000
  Er3 Er 0.00000 0.75651 0.02262 1.00000
  S1 S 0.00000 0.61821 0.25930 1.00000
  S2 S 0.00000 0.38179 0.74070 1.00000
  S3 S 1.00000 0.11695 0.23560 1.00000
  S4 S 0.00000 0.88305 0.76440 1.00000
  S5 S 0.50000 0.65756 0.79538 1.00000
  S6 S 0.50000 0.10058 0.74048 1.00000
  S7 S 0.50000 0.89942 0.25952 1.00000
  S8 S 0.50000 0.34244 0.20462 1.00000
Get direct link