Navigation

HEAS Data Platform · Materials Science Database

Tm2Te3

Alexandria ALEX

Alex-ID: agm005276880 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm2Te3
Alex-ID
agm005276880
Elements
2
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
2,392.81
ų
Cell a
12.5403
Å
Cell b
12.5403
Å
Cell c
15.2157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Te3
Tm
2.00 · 40.0%
Te
3.00 · 60.0%

Energy & Stability

Energy above hull
1.8543
eV/atom
Formation energy
0.4792
eV/atom
Corrected total energy
-15.9721
eV
Raw total energy
-15.9721
eV

Electronic Structure

Indirect band gap
0.5913
eV
Direct band gap
0.5914
eV
DOS at Fermi level
-0.3987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_900_spg123

Decomposition

Tm2Te3

Computed at

2023-04-20 22:03:40.813918

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: agm005276880).

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 agm005276880
data_agm005276880
_cell_length_a     12.54031
_cell_length_b     12.54031
_cell_length_c     15.21570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2392.81348
_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 0.50000 0.50000 0.19009 1.00000
  Tm2 Tm 0.50000 0.50000 0.80991 1.00000
  Te1 Te 0.50000 0.50000 0.63470 1.00000
  Te2 Te 0.50000 0.50000 0.36530 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
Get direct link