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Ba3Ce3S8

Alexandria ALEX

Alex-ID: agm009909671 · Space group: C2 (#5)

Basic Information

Formula
Ba3Ce3S8
Alex-ID
agm009909671
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
370.45
ų
Cell a
7.5471
Å
Cell b
7.5471
Å
Cell c
9.0971
Å
α angle
57.79
°
β angle
57.79
°
γ angle
71.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ce3S8
Ba
3.00 · 21.4%
Ce
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-2.3589
eV/atom
Corrected total energy
-89.6143
eV
Raw total energy
-84.3066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
14.3548
Total magnetisation
2.0172
μB

Additional Information

Prototype ID

A3B3C8_139_spg12

Decomposition

Ba(CeS2)3 BaS

Computed at

2024-05-10 17:28:33.425562

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: agm009909671).

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 agm009909671
data_agm009909671
_cell_length_a     7.54708
_cell_length_b     7.54708
_cell_length_c     9.09709
_cell_angle_alpha  57.79339
_cell_angle_beta   57.79339
_cell_angle_gamma  71.22657
_cell_volume       370.45143
_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
  Ba1 Ba 0.11993 0.88007 0.50000 1.00000
  Ba2 Ba 0.74166 0.73967 0.39358 1.00000
  Ba3 Ba 0.26033 0.25834 0.60642 1.00000
  Ce1 Ce 0.59801 0.09811 0.92621 1.00000
  Ce2 Ce 0.36687 0.63313 0.00000 1.00000
  Ce3 Ce 0.90189 0.40199 0.07379 1.00000
  S1 S 0.52761 0.17246 0.22639 1.00000
  S2 S 0.98847 0.85033 0.90027 1.00000
  S3 S 0.14967 0.01153 0.09973 1.00000
  S4 S 0.02911 0.37710 0.32204 1.00000
  S5 S 0.51751 0.65149 0.21983 1.00000
  S6 S 0.82754 0.47239 0.77361 1.00000
  S7 S 0.62290 0.97089 0.67796 1.00000
  S8 S 0.34851 0.48249 0.78017 1.00000
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