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TmIn2GaS6

Alexandria ALEX

Alex-ID: agm004979802 · Space group: C2/c (#15)

Basic Information

Formula
TmIn2GaS6
Alex-ID
agm004979802
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
503.82
ų
Cell a
6.7546
Å
Cell b
8.9680
Å
Cell c
8.9680
Å
α angle
94.93
°
β angle
75.70
°
γ angle
75.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmIn2GaS6
Tm
2.00 · 10.0%
In
4.00 · 20.0%
Ga
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-1.2877
eV/atom
Corrected total energy
-101.3633
eV
Raw total energy
-93.4017
eV

Electronic Structure

Indirect band gap
1.6622
eV
Direct band gap
1.6622
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_416_spg15

Decomposition

InGaS3 In2S3 Tm2S3

Computed at

2022-08-02 22:57:46.286894

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: agm004979802).

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 agm004979802
data_agm004979802
_cell_length_a     6.75458
_cell_length_b     8.96803
_cell_length_c     8.96803
_cell_angle_alpha  94.92564
_cell_angle_beta   75.69998
_cell_angle_gamma  75.69998
_cell_volume       503.81994
_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 0.25000 0.90677 0.09323 1.00000
  Tm2 Tm 0.75000 0.09323 0.90677 1.00000
  In1 In 0.34660 0.70741 0.53013 1.00000
  In2 In 0.15340 0.46987 0.29259 1.00000
  In3 In 0.65340 0.29259 0.46987 1.00000
  In4 In 0.84660 0.53013 0.70741 1.00000
  Ga1 Ga 0.25000 0.17035 0.82965 1.00000
  Ga2 Ga 0.75000 0.82965 0.17035 1.00000
  S1 S 0.16697 0.93305 0.80846 1.00000
  S2 S 0.33303 0.19154 0.06695 1.00000
  S3 S 0.83303 0.06695 0.19154 1.00000
  S4 S 0.66697 0.80846 0.93305 1.00000
  S5 S 0.41986 0.89506 0.34633 1.00000
  S6 S 0.08014 0.65367 0.10494 1.00000
  S7 S 0.58014 0.10494 0.65367 1.00000
  S8 S 0.91986 0.34633 0.89506 1.00000
  S9 S 0.97367 0.70681 0.53131 1.00000
  S10 S 0.52633 0.46869 0.29319 1.00000
  S11 S 0.02633 0.29319 0.46869 1.00000
  S12 S 0.47367 0.53131 0.70681 1.00000
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