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Ce4TmS5

Alexandria ALEX

Alex-ID: agm015474772 · Space group: R-3m (#166)

Basic Information

Formula
Ce4TmS5
Alex-ID
agm015474772
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.36
ų
Cell a
16.5709
Å
Cell b
16.5709
Å
Cell c
16.5709
Å
α angle
13.74
°
β angle
13.74
°
γ angle
13.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TmS5
Ce
4.00 · 40.0%
Tm
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-2.3622
eV/atom
Corrected total energy
-72.4658
eV
Raw total energy
-69.1485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1851
Total magnetisation
2.1364
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

Ce3TmS4 CeS

Computed at

2024-12-30 04:34:15

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: agm015474772).

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 agm015474772
data_agm015474772
_cell_length_a     16.57088
_cell_length_b     16.57088
_cell_length_c     16.57088
_cell_angle_alpha  13.73972
_cell_angle_beta   13.73972
_cell_angle_gamma  13.73972
_cell_volume       223.36402
_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 0.10126 0.10126 0.10126 1.00000
  Ce2 Ce 0.70071 0.70071 0.70071 1.00000
  Ce3 Ce 0.29929 0.29929 0.29929 1.00000
  Ce4 Ce 0.89874 0.89874 0.89874 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  S1 S 0.59888 0.59888 0.59888 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.40112 0.40112 0.40112 1.00000
  S4 S 0.19698 0.19698 0.19698 1.00000
  S5 S 0.80302 0.80302 0.80302 1.00000
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