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CePr3Er3S8

Alexandria ALEX

Alex-ID: agm004697218 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CePr3Er3S8
Alex-ID
agm004697218
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
358.14
ų
Cell a
7.9354
Å
Cell b
7.9352
Å
Cell c
8.0077
Å
α angle
119.70
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3Er3S8
Ce
1.00 · 6.7%
Pr
3.00 · 20.0%
Er
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-2.3640
eV/atom
Corrected total energy
-102.4533
eV
Raw total energy
-97.1456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
11.4650
Total magnetisation
1.5692
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Pr4(ErS2)11 Er5S6 Ce3PrS4 CePr4S5

Computed at

2023-02-19 23:54:01.234600

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: agm004697218).

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 agm004697218
data_agm004697218
_cell_length_a     7.93543
_cell_length_b     7.93519
_cell_length_c     8.00768
_cell_angle_alpha  119.70301
_cell_angle_beta   89.99809
_cell_angle_gamma  120.00114
_cell_volume       358.14140
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
  Pr3 Pr 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 0.25692 0.51383 0.27075 1.00000
  S2 S 0.74308 0.48617 0.72925 1.00000
  S3 S 0.74762 0.49525 0.26249 1.00000
  S4 S 0.25238 0.50475 0.73751 1.00000
  S5 S 0.74764 0.01486 0.26249 1.00000
  S6 S 0.25236 0.98514 0.73751 1.00000
  S7 S 0.26724 0.01487 0.26249 1.00000
  S8 S 0.73276 0.98513 0.73751 1.00000
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