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Tm8Ge5Se3

Alexandria ALEX

Alex-ID: agm009595252 · Space group: R-3m (#166)

Basic Information

Formula
Tm8Ge5Se3
Alex-ID
agm009595252
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
383.41
ų
Cell a
8.2086
Å
Cell b
8.2086
Å
Cell c
8.2086
Å
α angle
59.14
°
β angle
59.14
°
γ angle
59.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Ge5Se3
Tm
8.00 · 50.0%
Ge
5.00 · 31.3%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-1.1767
eV/atom
Corrected total energy
-88.1577
eV
Raw total energy
-88.1577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3475
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Tm2GeSe TmGe

Computed at

2024-05-11 08:05:21.926364

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: agm009595252).

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 agm009595252
data_agm009595252
_cell_length_a     8.20859
_cell_length_b     8.20859
_cell_length_c     8.20859
_cell_angle_alpha  59.13671
_cell_angle_beta   59.13671
_cell_angle_gamma  59.13671
_cell_volume       383.40729
_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 0.25081 0.25081 0.74557 1.00000
  Tm2 Tm 0.74557 0.25081 0.25081 1.00000
  Tm3 Tm 0.25081 0.74557 0.25081 1.00000
  Tm4 Tm 0.74571 0.74571 0.74571 1.00000
  Tm5 Tm 0.74919 0.74919 0.25443 1.00000
  Tm6 Tm 0.25443 0.74919 0.74919 1.00000
  Tm7 Tm 0.74919 0.25443 0.74919 1.00000
  Tm8 Tm 0.25429 0.25429 0.25429 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.50000 0.00000 0.50000 1.00000
  Ge5 Ge 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
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