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In3Te2As

Alexandria ALEX

Alex-ID: agm002136263 · Space group: I4/mmm (#139)

Basic Information

Formula
In3Te2As
Alex-ID
agm002136263
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
339.85
ų
Cell a
4.2759
Å
Cell b
4.2757
Å
Cell c
18.5892
Å
α angle
89.99
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In3Te2As
As
2.00 · 16.7%
Te
4.00 · 33.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.1843
eV/atom
Corrected total energy
-40.6950
eV
Raw total energy
-40.6949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0954
eV
DOS at Fermi level
4.4887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_122_spg139

Decomposition

InTe InAs

Computed at

2018-06-11 00:04:57

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: agm002136263).

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 agm002136263
data_agm002136263
_cell_length_a     4.27588
_cell_length_b     4.27569
_cell_length_c     18.58922
_cell_angle_alpha  89.99391
_cell_angle_beta   90.00599
_cell_angle_gamma  89.99961
_cell_volume       339.85456
_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 0.00298 0.99874 0.56310 1.00000
  As2 As 0.50282 0.49854 0.06294 1.00000
  Te1 Te 0.50286 0.49870 0.39246 1.00000
  Te2 Te 0.50292 0.49870 0.73373 1.00000
  Te3 Te 0.00275 0.99864 0.89242 1.00000
  Te4 Te 0.00280 0.99863 0.23369 1.00000
  In1 In 0.00246 0.99869 0.06299 1.00000
  In2 In 0.50266 0.49870 0.21369 1.00000
  In3 In 0.00278 0.99873 0.41226 1.00000
  In4 In 0.50263 0.49894 0.56302 1.00000
  In5 In 0.00274 0.99879 0.71385 1.00000
  In6 In 0.50263 0.49869 0.91210 1.00000
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