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Tb8GaSe4S3

Alexandria ALEX

Alex-ID: agm004720152 · Space group: R-3m (#166)

Basic Information

Formula
Tb8GaSe4S3
Alex-ID
agm004720152
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
376.43
ų
Cell a
8.0555
Å
Cell b
8.1549
Å
Cell c
8.0553
Å
α angle
119.60
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8GaSe4S3
Tb
8.00 · 50.0%
Ga
1.00 · 6.3%
Se
4.00 · 25.0%
S
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.8630
eV/atom
Corrected total energy
-96.2401
eV
Raw total energy
-94.2497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Tb2SeS Tb4GaSe3 Tb4GaS3

Computed at

2023-02-05 10:36:41.579907

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: agm004720152).

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 agm004720152
data_agm004720152
_cell_length_a     8.05549
_cell_length_b     8.15489
_cell_length_c     8.05534
_cell_angle_alpha  119.59839
_cell_angle_beta   120.00061
_cell_angle_gamma  90.00000
_cell_volume       376.43041
_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
  Tb1 Tb 0.24473 0.73353 0.98880 1.00000
  Tb2 Tb 0.24472 0.73351 0.48944 1.00000
  Tb3 Tb 0.25745 0.27233 0.51490 1.00000
  Tb4 Tb 0.74408 0.73353 0.98880 1.00000
  Tb5 Tb 0.25592 0.26647 0.01120 1.00000
  Tb6 Tb 0.74255 0.72767 0.48510 1.00000
  Tb7 Tb 0.75528 0.26649 0.51056 1.00000
  Tb8 Tb 0.75527 0.26647 0.01120 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 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
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.50000 1.00000
  S3 S 0.00000 0.50000 0.50000 1.00000
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