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Ti7Bi2Mo

Alexandria ALEX

Alex-ID: agm003511331 · Space group: Fm-3m (#225)

Basic Information

Formula
Ti7Bi2Mo
Alex-ID
agm003511331
Elements
3
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
215.87
ų
Cell a
6.7334
Å
Cell b
6.7334
Å
Cell c
6.7334
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Bi2Mo
Ti
7.00 · 70.0%
Bi
2.00 · 20.0%
Mo
1.00 · 10.0%

Energy & Stability

Energy above hull
0.7575
eV/atom
Formation energy
0.6396
eV/atom
Corrected total energy
-67.4614
eV
Raw total energy
-67.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
14.2957
Total magnetisation
3.8817
μB

Additional Information

Prototype ID

AB2C7_21_spg225

Decomposition

Ti2Bi Ti3Mo2 Ti3Bi

Computed at

2022-03-13 08:39:51.187980

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: agm003511331).

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 agm003511331
data_agm003511331
_cell_length_a     6.73340
_cell_length_b     6.73340
_cell_length_c     6.73340
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       215.86766
_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 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.25134 0.74866 0.74866 1.00000
  Ti3 Ti 0.25134 0.74866 0.25134 1.00000
  Ti4 Ti 0.74866 0.25134 0.74866 1.00000
  Ti5 Ti 0.74866 0.74866 0.25134 1.00000
  Ti6 Ti 0.25134 0.25134 0.74866 1.00000
  Ti7 Ti 0.74866 0.25134 0.25134 1.00000
  Bi1 Bi 0.25000 0.25000 0.25000 1.00000
  Bi2 Bi 0.75000 0.75000 0.75000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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