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InTeAs

Alexandria ALEX

Alex-ID: agm002198673 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
InTeAs
Alex-ID
agm002198673
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
349.03
ų
Cell a
4.0997
Å
Cell b
7.6769
Å
Cell c
11.0898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTeAs
As
4.00 · 33.3%
Te
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.0869
eV/atom
Corrected total energy
-43.2861
eV
Raw total energy
-43.2861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1489
eV
DOS at Fermi level
1.3859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_494_spg74

Decomposition

In7Te10 As InAs

Computed at

2018-07-16 17:26:03

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: agm002198673).

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 agm002198673
data_agm002198673
_cell_length_a     4.09972
_cell_length_b     7.67691
_cell_length_c     11.08978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.03067
_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 0.75000 0.49916 0.56901 1.00000
  As2 As 0.25000 0.00084 0.06901 1.00000
  As3 As 0.75000 0.99916 0.93099 1.00000
  As4 As 0.25000 0.50084 0.43099 1.00000
  Te1 Te 0.25000 0.99798 0.64168 1.00000
  Te2 Te 0.75000 0.50202 0.14168 1.00000
  Te3 Te 0.25000 0.49798 0.85832 1.00000
  Te4 Te 0.75000 0.00202 0.35832 1.00000
  In1 In 0.25000 0.75191 0.25055 1.00000
  In2 In 0.75000 0.24809 0.74945 1.00000
  In3 In 0.25000 0.25191 0.24945 1.00000
  In4 In 0.75000 0.74809 0.75055 1.00000
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