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TiBiOs2

Alexandria ALEX

Alex-ID: agm002899092 · Space group: I-42d (#122)

Basic Information

Formula
TiBiOs2
Alex-ID
agm002899092
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
160.14
ų
Cell a
4.2541
Å
Cell b
4.2541
Å
Cell c
9.3460
Å
α angle
76.84
°
β angle
76.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBiOs2
Os
4.00 · 50.0%
Bi
2.00 · 25.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0673
eV/atom
Formation energy
0.7122
eV/atom
Corrected total energy
-62.7729
eV
Raw total energy
-62.7729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Os Bi TiOs

Computed at

2016-12-28 21:57:42

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: agm002899092).

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 agm002899092
data_agm002899092
_cell_length_a     4.25410
_cell_length_b     4.25410
_cell_length_c     9.34603
_cell_angle_alpha  76.84485
_cell_angle_beta   76.84485
_cell_angle_gamma  90.00000
_cell_volume       160.13858
_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
  Os1 Os 0.54127 0.12500 0.25000 1.00000
  Os2 Os 0.20873 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.45873 0.75000 1.00000
  Os4 Os 0.87500 0.79127 0.75000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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