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Tm3GeSe2

Alexandria ALEX

Alex-ID: agm019296234 · Space group: C2/c (#15)

Basic Information

Formula
Tm3GeSe2
Alex-ID
agm019296234
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
283.44
ų
Cell a
7.0294
Å
Cell b
7.0294
Å
Cell c
7.0203
Å
α angle
80.32
°
β angle
99.68
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3GeSe2
Tm
6.00 · 50.0%
Ge
2.00 · 16.7%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5183
eV/atom
Corrected total energy
-68.2455
eV
Raw total energy
-68.2455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Tm3GeSe2

Computed at

2024-12-03 04:51:48

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: agm019296234).

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 agm019296234
data_agm019296234
_cell_length_a     7.02944
_cell_length_b     7.02944
_cell_length_c     7.02025
_cell_angle_alpha  80.32445
_cell_angle_beta   99.67555
_cell_angle_gamma  60.15008
_cell_volume       283.44495
_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 0.65716 0.18559 0.49871 1.00000
  Tm2 Tm 0.81441 0.34284 0.99871 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Tm4 Tm 0.34284 0.81441 0.50129 1.00000
  Tm5 Tm 0.50000 0.00000 0.00000 1.00000
  Tm6 Tm 0.18559 0.65716 0.00129 1.00000
  Ge1 Ge 0.58715 0.58715 0.25000 1.00000
  Ge2 Ge 0.41285 0.41285 0.75000 1.00000
  Se1 Se 0.91749 0.91749 0.25000 1.00000
  Se2 Se 0.24624 0.24624 0.25000 1.00000
  Se3 Se 0.08251 0.08251 0.75000 1.00000
  Se4 Se 0.75376 0.75376 0.75000 1.00000
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