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Tm3Te2Se

Alexandria ALEX

Alex-ID: agm003416319 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm3Te2Se
Alex-ID
agm003416319
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
319.53
ų
Cell a
5.8842
Å
Cell b
9.6833
Å
Cell c
9.6833
Å
α angle
144.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Te2Se
Tm
6.00 · 50.0%
Te
4.00 · 33.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-1.3287
eV/atom
Corrected total energy
-62.3215
eV
Raw total energy
-62.3215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1495_spg139

Decomposition

TmTe Tm2TeSe

Computed at

2022-02-14 13:56:02.647592

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: agm003416319).

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 agm003416319
data_agm003416319
_cell_length_a     5.88421
_cell_length_b     9.68327
_cell_length_c     9.68327
_cell_angle_alpha  144.61095
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.52536
_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 0.99293 0.89533 0.60560 1.00000
  Tm2 Tm 0.49293 0.39440 0.10467 1.00000
  Tm3 Tm 0.99293 0.60560 0.89533 1.00000
  Tm4 Tm 0.49293 0.10467 0.39440 1.00000
  Tm5 Tm 0.49313 0.75060 0.75060 1.00000
  Tm6 Tm 0.99313 0.24940 0.24940 1.00000
  Te1 Te 0.49294 0.92358 0.57564 1.00000
  Te2 Te 0.99294 0.42436 0.07642 1.00000
  Te3 Te 0.49294 0.57564 0.92358 1.00000
  Te4 Te 0.99294 0.07642 0.42436 1.00000
  Se1 Se 0.99314 0.74948 0.74948 1.00000
  Se2 Se 0.49314 0.25052 0.25052 1.00000
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