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Ti5(BiH)2

Alexandria ALEX

Alex-ID: agm003316637 · Space group: C2/m (#12)

Basic Information

Formula
Ti5(BiH)2
Alex-ID
agm003316637
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.83
ų
Cell a
4.0006
Å
Cell b
5.8049
Å
Cell c
7.2847
Å
α angle
108.13
°
β angle
90.00
°
γ angle
110.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(BiH)2
Ti
5.00 · 55.6%
Bi
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
-0.1457
eV/atom
Corrected total energy
-55.0270
eV
Raw total energy
-55.0270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
7.9216
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_247_spg12

Decomposition

Ti4Bi2H Ti TiH2

Computed at

2022-01-19 22:10:21.245845

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: agm003316637).

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 agm003316637
data_agm003316637
_cell_length_a     4.00057
_cell_length_b     5.80489
_cell_length_c     7.28467
_cell_angle_alpha  108.12829
_cell_angle_beta   90.00000
_cell_angle_gamma  110.15653
_cell_volume       149.83293
_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 0.34160 0.68319 0.02865 1.00000
  Ti2 Ti 0.65840 0.31681 0.97135 1.00000
  Ti3 Ti 0.11852 0.23704 0.66462 1.00000
  Ti4 Ti 0.88148 0.76296 0.33538 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.40174 0.80349 0.66000 1.00000
  Bi2 Bi 0.59826 0.19651 0.34000 1.00000
  H1 H 0.15634 0.31269 0.93720 1.00000
  H2 H 0.84366 0.68731 0.06280 1.00000
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