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Tm6InGe2S3

Alexandria ALEX

Alex-ID: agm004595151 · Space group: C2/m (#12)

Basic Information

Formula
Tm6InGe2S3
Alex-ID
agm004595151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.18
ų
Cell a
3.9851
Å
Cell b
8.1487
Å
Cell c
9.1779
Å
α angle
109.05
°
β angle
102.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6InGe2S3
Tm
6.00 · 50.0%
In
1.00 · 8.3%
Ge
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-1.4520
eV/atom
Corrected total energy
-68.6398
eV
Raw total energy
-66.6495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_196_spg12

Decomposition

Tm3GeS2 Tm11(In3Ge2)2 TmIn2

Computed at

2022-06-29 22:57:18.921237

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: agm004595151).

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 agm004595151
data_agm004595151
_cell_length_a     3.98506
_cell_length_b     8.14875
_cell_length_c     9.17794
_cell_angle_alpha  109.05432
_cell_angle_beta   102.53876
_cell_angle_gamma  90.00000
_cell_volume       274.17681
_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 0.32538 0.92575 0.65076 1.00000
  Tm2 Tm 0.66970 0.56871 0.33941 1.00000
  Tm3 Tm 0.67462 0.07425 0.34924 1.00000
  Tm4 Tm 0.99154 0.27317 0.98307 1.00000
  Tm5 Tm 0.00846 0.72683 0.01693 1.00000
  Tm6 Tm 0.33030 0.43129 0.66059 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.84181 0.68948 0.68362 1.00000
  Ge2 Ge 0.15819 0.31052 0.31638 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83156 0.17864 0.66311 1.00000
  S3 S 0.16844 0.82136 0.33689 1.00000
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