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In4TeAs3

Alexandria ALEX

Alex-ID: agm002136147 · Space group: I-42m (#121)

Basic Information

Formula
In4TeAs3
Alex-ID
agm002136147
Elements
3
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
261.10
ų
Cell a
6.3912
Å
Cell b
6.3907
Å
Cell c
7.8324
Å
α angle
65.87
°
β angle
65.89
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4TeAs3
As
3.00 · 37.5%
Te
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.1798
eV/atom
Corrected total energy
-29.6073
eV
Raw total energy
-29.6073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1_spg121

Decomposition

InTe InAs

Computed at

2018-05-27 01:24:42

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: agm002136147).

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 agm002136147
data_agm002136147
_cell_length_a     6.39124
_cell_length_b     6.39070
_cell_length_c     7.83241
_cell_angle_alpha  65.87482
_cell_angle_beta   65.89122
_cell_angle_gamma  89.99160
_cell_volume       261.10272
_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 0.37446 0.37421 0.74871 1.00000
  As2 As 0.12329 0.62444 0.24869 1.00000
  As3 As 0.62352 0.12441 0.24859 1.00000
  Te1 Te 0.87465 0.87400 0.74856 1.00000
  In1 In 0.00817 0.00936 0.01475 1.00000
  In2 In 0.47272 0.47402 0.01504 1.00000
  In3 In 0.27499 0.73907 0.48208 1.00000
  In4 In 0.73930 0.27413 0.48259 1.00000
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