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TaNbGa

Alexandria ALEX

Alex-ID: agm005674496 · Space group: I4/mmm (#139)

Basic Information

Formula
TaNbGa
Alex-ID
agm005674496
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.82
ų
Cell a
3.8042
Å
Cell b
3.8043
Å
Cell c
7.7912
Å
α angle
104.13
°
β angle
104.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbGa
Ta
2.00 · 33.3%
Nb
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.1944
eV/atom
Corrected total energy
-51.0698
eV
Raw total energy
-51.0698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
3.8407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Ta(NbGa)2 Ta

Computed at

2023-06-17 09:21:45.106280

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: agm005674496).

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 agm005674496
data_agm005674496
_cell_length_a     3.80422
_cell_length_b     3.80426
_cell_length_c     7.79121
_cell_angle_alpha  104.13085
_cell_angle_beta   104.13074
_cell_angle_gamma  90.00000
_cell_volume       105.82230
_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
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.67640 0.67640 0.35280 1.00000
  Nb2 Nb 0.32360 0.32360 0.64720 1.00000
  Ga1 Ga 0.13997 0.13997 0.27993 1.00000
  Ga2 Ga 0.86003 0.86003 0.72007 1.00000
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