Navigation

HEAS Data Platform · Materials Science Database

CeErS2

Alexandria ALEX

Alex-ID: agm033588746 · Space group: C2/m (#12)

Basic Information

Formula
CeErS2
Alex-ID
agm033588746
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.50
ų
Cell a
8.8165
Å
Cell b
8.8165
Å
Cell c
7.9428
Å
α angle
77.43
°
β angle
102.57
°
γ angle
154.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErS2
Ce
3.00 · 25.0%
Er
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-2.3441
eV/atom
Corrected total energy
-84.3841
eV
Raw total energy
-80.4033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.7140
Total magnetisation
2.1764
μB

Additional Information

Prototype ID

ABC2_12331_spg44

Decomposition

Ce3ErS4 CeEr2S3

Computed at

2024-12-23 20:12:53

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: agm033588746).

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 agm033588746
data_agm033588746
_cell_length_a     8.81645
_cell_length_b     8.81645
_cell_length_c     7.94281
_cell_angle_alpha  77.43421
_cell_angle_beta   102.56579
_cell_angle_gamma  154.35179
_cell_volume       260.49820
_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 0.16508 0.83492 0.33694 1.00000
  Ce2 Ce 0.83492 0.16508 0.66306 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83239 0.16761 0.16873 1.00000
  Er3 Er 0.16761 0.83239 0.83127 1.00000
  S1 S 0.66778 0.33222 0.59594 1.00000
  S2 S 0.33374 0.66626 0.92594 1.00000
  S3 S 0.33222 0.66778 0.40406 1.00000
  S4 S 0.00498 0.99502 0.76367 1.00000
  S5 S 0.99502 0.00498 0.23633 1.00000
  S6 S 0.66626 0.33374 0.07406 1.00000
Get direct link