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Tm8GaSi3Se4

Alexandria ALEX

Alex-ID: agm004716668 · Space group: R-3m (#166)

Basic Information

Formula
Tm8GaSi3Se4
Alex-ID
agm004716668
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
380.26
ų
Cell a
8.0377
Å
Cell b
8.2296
Å
Cell c
8.0382
Å
α angle
119.24
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8GaSi3Se4
Tm
8.00 · 50.0%
Ga
1.00 · 6.3%
Si
3.00 · 18.8%
Se
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-1.2111
eV/atom
Corrected total energy
-88.4103
eV
Raw total energy
-88.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tm2GaSi Tm3SiSe2

Computed at

2023-02-05 09:57:39.268549

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: agm004716668).

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 agm004716668
data_agm004716668
_cell_length_a     8.03772
_cell_length_b     8.22955
_cell_length_c     8.03818
_cell_angle_alpha  119.23687
_cell_angle_beta   119.99811
_cell_angle_gamma  90.00000
_cell_volume       380.25809
_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 0.24903 0.74098 0.99180 1.00000
  Tm2 Tm 0.24887 0.74042 0.49775 1.00000
  Tm3 Tm 0.25603 0.26751 0.51207 1.00000
  Tm4 Tm 0.74277 0.74098 0.99180 1.00000
  Tm5 Tm 0.25723 0.25902 0.00820 1.00000
  Tm6 Tm 0.74397 0.73249 0.48793 1.00000
  Tm7 Tm 0.75113 0.25958 0.50225 1.00000
  Tm8 Tm 0.75097 0.25902 0.00820 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.50000 1.00000
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