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Ti2Nb2Ga5

Alexandria ALEX

Alex-ID: agm003313086 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb2Ga5
Alex-ID
agm003313086
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.66
ų
Cell a
4.9406
Å
Cell b
6.6903
Å
Cell c
7.5916
Å
α angle
134.91
°
β angle
90.00
°
γ angle
111.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb2Ga5
Ti
2.00 · 22.2%
Nb
2.00 · 22.2%
Ga
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
-0.2124
eV/atom
Corrected total energy
-52.9873
eV
Raw total energy
-52.9873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8071
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B2C5_306_spg12

Decomposition

Ti2Ga3 TiGa2 Nb3Ga2

Computed at

2022-01-22 03:56:28.200461

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: agm003313086).

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 agm003313086
data_agm003313086
_cell_length_a     4.94059
_cell_length_b     6.69033
_cell_length_c     7.59156
_cell_angle_alpha  134.90720
_cell_angle_beta   90.00000
_cell_angle_gamma  111.66836
_cell_volume       151.66087
_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 0.10693 0.21386 0.76766 1.00000
  Ti2 Ti 0.89307 0.78614 0.23234 1.00000
  Nb1 Nb 0.33320 0.66640 0.33573 1.00000
  Nb2 Nb 0.66680 0.33360 0.66427 1.00000
  Ga1 Ga 0.43051 0.86101 0.10244 1.00000
  Ga2 Ga 0.56949 0.13899 0.89756 1.00000
  Ga3 Ga 0.22823 0.45647 0.56199 1.00000
  Ga4 Ga 0.77177 0.54353 0.43801 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
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