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CeEr3Tl3S8

Alexandria ALEX

Alex-ID: agm044828813 · Space group: R-3m (#166)

Basic Information

Formula
CeEr3Tl3S8
Alex-ID
agm044828813
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
419.26
ų
Cell a
8.8519
Å
Cell b
8.8519
Å
Cell c
8.8519
Å
α angle
53.79
°
β angle
53.79
°
γ angle
53.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeEr3Tl3S8
Ce
1.00 · 6.7%
Er
3.00 · 20.0%
Tl
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.8965
eV/atom
Corrected total energy
-88.1885
eV
Raw total energy
-82.8808
eV

Electronic Structure

Indirect band gap
0.3418
eV
Direct band gap
0.3549
eV
DOS at Fermi level
-0.0289
Total magnetisation
0.1112
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

CeS2 ErTlS2

Computed at

2025-02-26 04:44:34

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: agm044828813).

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 agm044828813
data_agm044828813
_cell_length_a     8.85192
_cell_length_b     8.85192
_cell_length_c     8.85192
_cell_angle_alpha  53.79048
_cell_angle_beta   53.79048
_cell_angle_gamma  53.79048
_cell_volume       419.26377
_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 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  Er3 Er 0.50000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  S1 S 0.26843 0.26843 0.26843 1.00000
  S2 S 0.73157 0.73157 0.73157 1.00000
  S3 S 0.76857 0.76857 0.26918 1.00000
  S4 S 0.23143 0.23143 0.73082 1.00000
  S5 S 0.26918 0.76857 0.76857 1.00000
  S6 S 0.73082 0.23143 0.23143 1.00000
  S7 S 0.76857 0.26918 0.76857 1.00000
  S8 S 0.23143 0.73082 0.23143 1.00000
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