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BiTeIr

Alexandria ALEX

Alex-ID: agm005654056 · Space group: Fdd2 (#43)

Basic Information

Formula
BiTeIr
Alex-ID
agm005654056
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
302.09
ų
Cell a
6.8850
Å
Cell b
6.8850
Å
Cell c
7.8179
Å
α angle
108.60
°
β angle
108.60
°
γ angle
106.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiTeIr
Bi
4.00 · 33.3%
Te
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-65.5026
eV
Raw total energy
-65.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
3.0769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10145_spg43

Decomposition

BiTeIr

Computed at

2023-06-18 12:48:48.670582

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: agm005654056).

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 agm005654056
data_agm005654056
_cell_length_a     6.88498
_cell_length_b     6.88498
_cell_length_c     7.81795
_cell_angle_alpha  108.59674
_cell_angle_beta   108.59674
_cell_angle_gamma  106.00733
_cell_volume       302.08815
_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
  Bi1 Bi 0.14315 0.42975 0.64350 1.00000
  Bi2 Bi 0.17975 0.39315 0.14350 1.00000
  Bi3 Bi 0.24966 0.03626 0.85650 1.00000
  Bi4 Bi 0.78626 0.49966 0.35650 1.00000
  Te1 Te 0.65806 0.89233 0.12776 1.00000
  Te2 Te 0.28030 0.01457 0.37224 1.00000
  Te3 Te 0.64233 0.90806 0.62776 1.00000
  Te4 Te 0.76457 0.53030 0.87224 1.00000
  Ir1 Ir 0.94542 0.96192 0.48167 1.00000
  Ir2 Ir 0.21375 0.73025 0.01833 1.00000
  Ir3 Ir 0.48025 0.46375 0.51833 1.00000
  Ir4 Ir 0.71192 0.19542 0.98167 1.00000
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