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Tm3(TeSe)2

Alexandria ALEX

Alex-ID: agm009458716 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(TeSe)2
Alex-ID
agm009458716
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.95
ų
Cell a
7.3852
Å
Cell b
7.3852
Å
Cell c
7.1160
Å
α angle
76.11
°
β angle
76.11
°
γ angle
33.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(TeSe)2
Tm
3.00 · 42.9%
Te
2.00 · 28.6%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.5914
eV/atom
Corrected total energy
-37.8187
eV
Raw total energy
-37.8187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1647_spg12

Decomposition

Tm5Se6 Tm2Te3

Computed at

2024-05-05 13:09:54.682505

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: agm009458716).

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 agm009458716
data_agm009458716
_cell_length_a     7.38520
_cell_length_b     7.38520
_cell_length_c     7.11601
_cell_angle_alpha  76.10879
_cell_angle_beta   76.10879
_cell_angle_gamma  33.05449
_cell_volume       204.94692
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.25295 0.25295 0.25955 1.00000
  Tm3 Tm 0.74705 0.74705 0.74045 1.00000
  Te1 Te 0.38531 0.38531 0.84138 1.00000
  Te2 Te 0.61469 0.61469 0.15862 1.00000
  Se1 Se 0.13605 0.13605 0.63992 1.00000
  Se2 Se 0.86395 0.86395 0.36008 1.00000
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