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TiNb2Ga

Alexandria ALEX

Alex-ID: agm005677553 · Space group: Pmma (#51)

Basic Information

Formula
TiNb2Ga
Alex-ID
agm005677553
Elements
3
Sites
8
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
139.32
ų
Cell a
4.9571
Å
Cell b
4.6374
Å
Cell c
6.0603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb2Ga
Ti
2.00 · 25.0%
Nb
4.00 · 50.0%
Ga
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
-0.1092
eV/atom
Corrected total energy
-63.0013
eV
Raw total energy
-63.0013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
8.6775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

TiNb17 Nb5Ga TiNbGa

Computed at

2023-07-13 16:54:59.875260

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: agm005677553).

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 agm005677553
data_agm005677553
_cell_length_a     4.95705
_cell_length_b     4.63744
_cell_length_c     6.06034
_cell_angle_alpha  90.00297
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       139.31535
_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 0.25000 0.50188 0.61643 1.00000
  Ti2 Ti 0.75000 0.49812 0.38357 1.00000
  Nb1 Nb 0.75000 0.49963 0.88091 1.00000
  Nb2 Nb 0.25000 0.50037 0.11909 1.00000
  Nb3 Nb 0.25000 0.00087 0.86834 1.00000
  Nb4 Nb 0.75000 0.99913 0.13166 1.00000
  Ga1 Ga 0.75000 0.99880 0.63275 1.00000
  Ga2 Ga 0.25000 0.00120 0.36725 1.00000
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