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TiNb3Ga2

Alexandria ALEX

Alex-ID: agm017671902 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TiNb3Ga2
Alex-ID
agm017671902
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
204.56
ų
Cell a
4.4602
Å
Cell b
5.4859
Å
Cell c
8.3603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb3Ga2
Ti
2.00 · 16.7%
Nb
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.3228
eV/atom
Corrected total energy
-92.1992
eV
Raw total energy
-92.1992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
7.6732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_912_spg51

Decomposition

Nb5Ga TiNbGa Nb3Ga2

Computed at

2025-04-14 14:09:13

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: agm017671902).

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 agm017671902
data_agm017671902
_cell_length_a     4.46023
_cell_length_b     5.48592
_cell_length_c     8.36029
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.56371
_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 0.00000 0.61068 0.44093 1.00000
  Ti2 Ti 0.00000 0.11068 0.55907 1.00000
  Nb1 Nb 0.50000 0.38530 0.06021 1.00000
  Nb2 Nb 0.50000 0.88530 0.93979 1.00000
  Nb3 Nb 0.00000 0.64579 0.78372 1.00000
  Nb4 Nb 0.00000 0.14579 0.21628 1.00000
  Nb5 Nb 0.50000 0.35633 0.71666 1.00000
  Nb6 Nb 0.50000 0.85633 0.28334 1.00000
  Ga1 Ga 0.00000 0.67031 0.11338 1.00000
  Ga2 Ga 0.00000 0.17031 0.88662 1.00000
  Ga3 Ga 0.50000 0.33162 0.39105 1.00000
  Ga4 Ga 0.50000 0.83162 0.60895 1.00000
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