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InTeBr

Alexandria ALEX

Alex-ID: agm075366144 · Space group: P1 (#1)

Basic Information

Formula
InTeBr
Alex-ID
agm075366144
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
817.17
ų
Cell a
4.4097
Å
Cell b
14.6383
Å
Cell c
14.6267
Å
α angle
59.94
°
β angle
89.71
°
γ angle
89.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InTeBr
In
6.00 · 33.3%
Te
6.00 · 33.3%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.5157
eV/atom
Corrected total energy
-54.7870
eV
Raw total energy
-54.7870
eV

Electronic Structure

Indirect band gap
1.7886
eV
Direct band gap
1.7973
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14657_spg169

Decomposition

InTeBr

Computed at

2025-01-22 09:23:04

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: agm075366144).

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 agm075366144
data_agm075366144
_cell_length_a     4.40968
_cell_length_b     14.63830
_cell_length_c     14.62666
_cell_angle_alpha  59.94273
_cell_angle_beta   89.70556
_cell_angle_gamma  89.59227
_cell_volume       817.16770
_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 0.76416 0.99821 0.60354 1.00000
  In2 In 0.10993 0.39819 0.99895 1.00000
  In3 In 0.43247 0.60379 0.39771 1.00000
  In4 In 0.26762 0.00093 0.39650 1.00000
  In5 In 0.60457 0.60237 0.00147 1.00000
  In6 In 0.93406 0.39670 0.60208 1.00000
  Te1 Te 0.61011 0.51153 0.86445 1.00000
  Te2 Te 0.93095 0.62462 0.51116 1.00000
  Te3 Te 0.26781 0.86388 0.62467 1.00000
  Te4 Te 0.10571 0.48903 0.13596 1.00000
  Te5 Te 0.43729 0.37588 0.48864 1.00000
  Te6 Te 0.76557 0.13522 0.37532 1.00000
  Br1 Br 0.78850 0.09375 0.70540 1.00000
  Br2 Br 0.13885 0.20069 0.09408 1.00000
  Br3 Br 0.46109 0.70586 0.20005 1.00000
  Br4 Br 0.29732 0.90546 0.29452 1.00000
  Br5 Br 0.62671 0.79991 0.90582 1.00000
  Br6 Br 0.96025 0.29397 0.79969 1.00000
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