Navigation

HEAS Data Platform · Materials Science Database

CePm3Er3S8

Alexandria ALEX

Alex-ID: agm004697296 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CePm3Er3S8
Alex-ID
agm004697296
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.87
ų
Cell a
7.8873
Å
Cell b
7.8873
Å
Cell c
7.9166
Å
α angle
119.88
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePm3Er3S8
Ce
1.00 · 6.7%
Pm
3.00 · 20.0%
Er
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-2.3706
eV/atom
Corrected total energy
-102.4527
eV
Raw total energy
-97.1451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
11.5213
Total magnetisation
1.5362
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pm2(ErS2)3 Ce3PmS4 CePm4S5

Computed at

2023-02-19 23:45:24.328864

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: agm004697296).

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 agm004697296
data_agm004697296
_cell_length_a     7.88732
_cell_length_b     7.88728
_cell_length_c     7.91657
_cell_angle_alpha  119.87946
_cell_angle_beta   89.99881
_cell_angle_gamma  120.00066
_cell_volume       348.87310
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25491 0.50982 0.26472 1.00000
  S2 S 0.74509 0.49018 0.73528 1.00000
  S3 S 0.74587 0.49174 0.25655 1.00000
  S4 S 0.25413 0.50826 0.74345 1.00000
  S5 S 0.74587 0.01068 0.25656 1.00000
  S6 S 0.25413 0.98932 0.74344 1.00000
  S7 S 0.26481 0.01068 0.25656 1.00000
  S8 S 0.73519 0.98932 0.74344 1.00000
Get direct link