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Tm8As4Se3S

Alexandria ALEX

Alex-ID: agm004720249 · Space group: R-3m (#166)

Basic Information

Formula
Tm8As4Se3S
Alex-ID
agm004720249
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
368.87
ų
Cell a
8.0534
Å
Cell b
8.0469
Å
Cell c
8.0531
Å
α angle
120.03
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8As4Se3S
Tm
8.00 · 50.0%
As
4.00 · 25.0%
Se
3.00 · 18.8%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-1.7099
eV/atom
Corrected total energy
-96.3272
eV
Raw total energy
-95.6637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tm2SeS Tm3As2Se

Computed at

2023-02-05 18:03:17.637951

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: agm004720249).

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 agm004720249
data_agm004720249
_cell_length_a     8.05336
_cell_length_b     8.04695
_cell_length_c     8.05310
_cell_angle_alpha  120.02718
_cell_angle_beta   120.00107
_cell_angle_gamma  90.00000
_cell_volume       368.86767
_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 0.25003 0.75809 0.00806 1.00000
  Tm2 Tm 0.25005 0.75810 0.50010 1.00000
  Tm3 Tm 0.24587 0.23762 0.49175 1.00000
  Tm4 Tm 0.75802 0.75809 0.00806 1.00000
  Tm5 Tm 0.24198 0.24191 0.99194 1.00000
  Tm6 Tm 0.75413 0.76238 0.50825 1.00000
  Tm7 Tm 0.74995 0.24190 0.49990 1.00000
  Tm8 Tm 0.74997 0.24191 0.99194 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
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