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Tm2Te2As

Alexandria ALEX

Alex-ID: agm002199048 · Space group: R-3m (#166)

Basic Information

Formula
Tm2Te2As
Alex-ID
agm002199048
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
150.76
ų
Cell a
4.1196
Å
Cell b
4.1196
Å
Cell c
10.5187
Å
α angle
78.81
°
β angle
78.81
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Te2As
As
1.00 · 20.0%
Tm
2.00 · 40.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
-1.1652
eV/atom
Corrected total energy
-25.7018
eV
Raw total energy
-25.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_46_spg166

Decomposition

TmTeAs Tm2Te3 TmAs

Computed at

2018-06-25 14:23:51

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: agm002199048).

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 agm002199048
data_agm002199048
_cell_length_a     4.11955
_cell_length_b     4.11955
_cell_length_c     10.51872
_cell_angle_alpha  78.81063
_cell_angle_beta   78.81063
_cell_angle_gamma  60.06225
_cell_volume       150.75537
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.61254 0.61254 0.16281 1.00000
  Tm2 Tm 0.38746 0.38746 0.83719 1.00000
  Te1 Te 0.21976 0.21976 0.34186 1.00000
  Te2 Te 0.78024 0.78024 0.65814 1.00000
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