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Ce4Pm3ErS8

Alexandria ALEX

Alex-ID: agm004730552 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Pm3ErS8
Alex-ID
agm004730552
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
364.68
ų
Cell a
8.0122
Å
Cell b
8.0265
Å
Cell c
8.0123
Å
α angle
119.94
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Pm3ErS8
Ce
4.00 · 25.0%
Pm
3.00 · 18.8%
Er
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-2.3645
eV/atom
Corrected total energy
-113.4011
eV
Raw total energy
-108.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.3381
Total magnetisation
2.9126
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ce3PmS4 CePm4S5 CeEr2S3

Computed at

2023-02-05 13:44:23.994306

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: agm004730552).

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 agm004730552
data_agm004730552
_cell_length_a     8.01221
_cell_length_b     8.02652
_cell_length_c     8.01227
_cell_angle_alpha  119.94069
_cell_angle_beta   119.99974
_cell_angle_gamma  90.00000
_cell_volume       364.67863
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24441 0.74456 0.00018 1.00000
  S2 S 0.24440 0.74454 0.48881 1.00000
  S3 S 0.24994 0.24983 0.49988 1.00000
  S4 S 0.75577 0.74456 0.00018 1.00000
  S5 S 0.24423 0.25544 0.99982 1.00000
  S6 S 0.75006 0.75017 0.50012 1.00000
  S7 S 0.75560 0.25546 0.51119 1.00000
  S8 S 0.75559 0.25544 0.99982 1.00000
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