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Tm8Se5S3

Alexandria ALEX

Alex-ID: agm009447580 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tm8Se5S3
Alex-ID
agm009447580
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
350.70
ų
Cell a
7.9277
Å
Cell b
7.9277
Å
Cell c
7.9277
Å
α angle
59.80
°
β angle
59.80
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Se5S3
Tm
8.00 · 50.0%
Se
5.00 · 31.3%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-1.8932
eV/atom
Corrected total energy
-95.8990
eV
Raw total energy
-93.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

TmSe Tm2SeS

Computed at

2024-04-24 07:37:52.273794

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: agm009447580).

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 agm009447580
data_agm009447580
_cell_length_a     7.92774
_cell_length_b     7.92774
_cell_length_c     7.92774
_cell_angle_alpha  59.79828
_cell_angle_beta   59.79828
_cell_angle_gamma  59.79828
_cell_volume       350.70319
_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 0.77116 0.25099 0.25099 1.00000
  Tm2 Tm 0.25099 0.77116 0.25099 1.00000
  Tm3 Tm 0.25099 0.25099 0.77116 1.00000
  Tm4 Tm 0.75964 0.75964 0.75964 1.00000
  Tm5 Tm 0.22884 0.74901 0.74901 1.00000
  Tm6 Tm 0.74901 0.22884 0.74901 1.00000
  Tm7 Tm 0.74901 0.74901 0.22884 1.00000
  Tm8 Tm 0.24036 0.24036 0.24036 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.50000 0.50000 0.00000 1.00000
  Se5 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  S3 S 0.00000 0.50000 0.00000 1.00000
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