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Tm5Se4S

Alexandria ALEX

Alex-ID: agm003655052 · Space group: R-3m (#166)

Basic Information

Formula
Tm5Se4S
Alex-ID
agm003655052
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
223.35
ų
Cell a
3.9738
Å
Cell b
3.9738
Å
Cell c
16.4920
Å
α angle
83.08
°
β angle
83.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Se4S
Tm
5.00 · 50.0%
Se
4.00 · 40.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.7742
eV/atom
Corrected total energy
-58.1892
eV
Raw total energy
-57.5257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

TmSe Tm2SeS

Computed at

2022-04-08 04:34:04.842043

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: agm003655052).

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 agm003655052
data_agm003655052
_cell_length_a     3.97385
_cell_length_b     3.97385
_cell_length_c     16.49199
_cell_angle_alpha  83.08031
_cell_angle_beta   83.08031
_cell_angle_gamma  60.00000
_cell_volume       223.34785
_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
  Tm1 Tm 0.40076 0.40076 0.79772 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.59924 0.59924 0.20228 1.00000
  Tm4 Tm 0.80395 0.80395 0.58816 1.00000
  Tm5 Tm 0.19605 0.19605 0.41184 1.00000
  Se1 Se 0.89806 0.89806 0.30581 1.00000
  Se2 Se 0.29945 0.29945 0.10166 1.00000
  Se3 Se 0.70055 0.70055 0.89834 1.00000
  Se4 Se 0.10194 0.10194 0.69419 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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