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Tm6TeSe2

Alexandria ALEX

Alex-ID: agm005756341 · Space group: C2/m (#12)

Basic Information

Formula
Tm6TeSe2
Alex-ID
agm005756341
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.59
ų
Cell a
3.8386
Å
Cell b
7.9095
Å
Cell c
8.7570
Å
α angle
104.61
°
β angle
102.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6TeSe2
Tm
6.00 · 66.7%
Te
1.00 · 11.1%
Se
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.9045
eV/atom
Corrected total energy
-45.0921
eV
Raw total energy
-45.0921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
7.9833
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

Tm2TeSe Tm TmSe

Computed at

2023-07-09 12:57:02.057013

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: agm005756341).

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 agm005756341
data_agm005756341
_cell_length_a     3.83855
_cell_length_b     7.90946
_cell_length_c     8.75702
_cell_angle_alpha  104.61090
_cell_angle_beta   102.66029
_cell_angle_gamma  90.00000
_cell_volume       250.58704
_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 0.31897 0.92349 0.63794 1.00000
  Tm2 Tm 0.99606 0.28643 0.99212 1.00000
  Tm3 Tm 0.66035 0.60156 0.32070 1.00000
  Tm4 Tm 0.00394 0.71357 0.00788 1.00000
  Tm5 Tm 0.68103 0.07651 0.36206 1.00000
  Tm6 Tm 0.33965 0.39844 0.67930 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.83208 0.66346 0.66415 1.00000
  Se2 Se 0.16792 0.33654 0.33585 1.00000
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