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Tm6SnGe2Se3

Alexandria ALEX

Alex-ID: agm004594366 · Space group: C2/m (#12)

Basic Information

Formula
Tm6SnGe2Se3
Alex-ID
agm004594366
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.03
ų
Cell a
4.0929
Å
Cell b
8.3123
Å
Cell c
9.2351
Å
α angle
103.07
°
β angle
102.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6SnGe2Se3
Tm
6.00 · 50.0%
Sn
1.00 · 8.3%
Ge
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-1.2721
eV/atom
Corrected total energy
-65.8034
eV
Raw total energy
-65.8034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
2.7661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tm2GeSe Tm5Sn3Se TmSn2 Tm3GeSe2

Computed at

2022-06-27 10:56:08.574469

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: agm004594366).

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 agm004594366
data_agm004594366
_cell_length_a     4.09293
_cell_length_b     8.31226
_cell_length_c     9.23505
_cell_angle_alpha  103.06618
_cell_angle_beta   102.80289
_cell_angle_gamma  90.00000
_cell_volume       298.03122
_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 0.33009 0.90135 0.66017 1.00000
  Tm2 Tm 0.67181 0.57479 0.34362 1.00000
  Tm3 Tm 0.66991 0.09865 0.33983 1.00000
  Tm4 Tm 0.00434 0.25996 0.00869 1.00000
  Tm5 Tm 0.99566 0.74004 0.99131 1.00000
  Tm6 Tm 0.32819 0.42521 0.65638 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.83346 0.66554 0.66693 1.00000
  Ge2 Ge 0.16654 0.33446 0.33307 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83415 0.16774 0.66830 1.00000
  Se3 Se 0.16585 0.83226 0.33170 1.00000
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