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InTeBr

Alexandria ALEX

Alex-ID: agm075414529 · Space group: Cm (#8)

Basic Information

Formula
InTeBr
Alex-ID
agm075414529
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
354.95
ų
Cell a
4.4027
Å
Cell b
7.4144
Å
Cell c
11.1660
Å
α angle
96.56
°
β angle
101.33
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTeBr
In
3.00 · 33.3%
Te
3.00 · 33.3%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.5378
eV/atom
Corrected total energy
-27.5926
eV
Raw total energy
-27.5926
eV

Electronic Structure

Indirect band gap
1.6153
eV
Direct band gap
1.6153
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14692_spg8

Decomposition

InTeBr

Computed at

2025-01-14 09:15:53

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: agm075414529).

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 agm075414529
data_agm075414529
_cell_length_a     4.40267
_cell_length_b     7.41442
_cell_length_c     11.16596
_cell_angle_alpha  96.55795
_cell_angle_beta   101.32981
_cell_angle_gamma  90.01507
_cell_volume       354.95490
_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
  In1 In 0.35698 0.59434 0.86701 1.00000
  In2 In 0.69160 0.69377 0.53896 1.00000
  In3 In 0.02483 0.53153 0.20279 1.00000
  Te1 Te 0.22667 0.47905 0.60927 1.00000
  Te2 Te 0.56640 0.76147 0.28610 1.00000
  Te3 Te 0.89835 0.39038 0.95027 1.00000
  Br1 Br 0.07561 0.23939 0.30418 1.00000
  Br2 Br 0.40885 0.91566 0.97170 1.00000
  Br3 Br 0.75070 0.00997 0.65417 1.00000
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