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Ti6Bi2H

Alexandria ALEX

Alex-ID: agm005776387 · Space group: Fm-3m (#225)

Basic Information

Formula
Ti6Bi2H
Alex-ID
agm005776387
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
150.39
ų
Cell a
5.9689
Å
Cell b
5.9689
Å
Cell c
5.9698
Å
α angle
59.99
°
β angle
59.99
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Bi2H
Ti
6.00 · 66.7%
Bi
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.1831
eV/atom
Corrected total energy
-60.0189
eV
Raw total energy
-60.0189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.5781
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Ti4Bi2H Ti

Computed at

2023-07-12 19:51:27.739376

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: agm005776387).

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 agm005776387
data_agm005776387
_cell_length_a     5.96890
_cell_length_b     5.96890
_cell_length_c     5.96975
_cell_angle_alpha  59.99338
_cell_angle_beta   59.99337
_cell_angle_gamma  60.00921
_cell_volume       150.38948
_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
  Ti1 Ti 0.24823 0.24823 0.75148 1.00000
  Ti2 Ti 0.24827 0.75162 0.24834 1.00000
  Ti3 Ti 0.75173 0.24838 0.75166 1.00000
  Ti4 Ti 0.75162 0.24827 0.24834 1.00000
  Ti5 Ti 0.24838 0.75173 0.75166 1.00000
  Ti6 Ti 0.75177 0.75177 0.24852 1.00000
  Bi1 Bi 0.24998 0.24998 0.24982 1.00000
  Bi2 Bi 0.75002 0.75002 0.75018 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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