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TmAlTe3

Alexandria ALEX

Alex-ID: agm071085155 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
TmAlTe3
Alex-ID
agm071085155
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
950.41
ų
Cell a
9.8319
Å
Cell b
9.8319
Å
Cell c
9.8319
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmAlTe3
Tm
4.00 · 20.0%
Al
4.00 · 20.0%
Te
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
-0.6944
eV/atom
Corrected total energy
-84.4566
eV
Raw total energy
-84.4566
eV

Electronic Structure

Indirect band gap
2.0083
eV
Direct band gap
2.1390
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

Tm2Te3 Al2Te3

Computed at

2024-08-05 15:40:03.936114

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: agm071085155).

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 agm071085155
data_agm071085155
_cell_length_a     9.83189
_cell_length_b     9.83189
_cell_length_c     9.83189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       950.40910
_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 0.62500 0.62500 0.62500 1.00000
  Tm2 Tm 0.87500 0.37500 0.12500 1.00000
  Tm3 Tm 0.37500 0.12500 0.87500 1.00000
  Tm4 Tm 0.12500 0.87500 0.37500 1.00000
  Al1 Al 0.12500 0.12500 0.12500 1.00000
  Al2 Al 0.37500 0.87500 0.62500 1.00000
  Al3 Al 0.87500 0.62500 0.37500 1.00000
  Al4 Al 0.62500 0.37500 0.87500 1.00000
  Te1 Te 0.62500 0.19372 0.05628 1.00000
  Te2 Te 0.87500 0.80628 0.55628 1.00000
  Te3 Te 0.37500 0.69372 0.44372 1.00000
  Te4 Te 0.12500 0.30628 0.94372 1.00000
  Te5 Te 0.05628 0.62500 0.19372 1.00000
  Te6 Te 0.55628 0.87500 0.80628 1.00000
  Te7 Te 0.44372 0.37500 0.69372 1.00000
  Te8 Te 0.94372 0.12500 0.30628 1.00000
  Te9 Te 0.19372 0.05628 0.62500 1.00000
  Te10 Te 0.80628 0.55628 0.87500 1.00000
  Te11 Te 0.69372 0.44372 0.37500 1.00000
  Te12 Te 0.30628 0.94372 0.12500 1.00000
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