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TaNb3Ga4

Alexandria ALEX

Alex-ID: agm003550482 · Space group: Pmmn (#59)

Basic Information

Formula
TaNb3Ga4
Alex-ID
agm003550482
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
279.32
ų
Cell a
4.9833
Å
Cell b
5.6355
Å
Cell c
9.9459
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb3Ga4
Ta
2.00 · 12.5%
Nb
6.00 · 37.5%
Ga
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
-0.1505
eV/atom
Corrected total energy
-110.7668
eV
Raw total energy
-110.7668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
9.3006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_266_spg51

Decomposition

Nb5Ga13 Ta(NbGa)2 Nb3Ga2

Computed at

2022-03-22 12:16:18.902284

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: agm003550482).

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 agm003550482
data_agm003550482
_cell_length_a     4.98331
_cell_length_b     5.63552
_cell_length_c     9.94592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       279.31663
_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 0.06439 0.38483 0.00000 1.00000
  Ta2 Ta 0.56439 0.61517 0.50000 1.00000
  Nb1 Nb 0.56442 0.61484 0.00000 1.00000
  Nb2 Nb 0.06436 0.61521 0.25072 1.00000
  Nb3 Nb 0.56436 0.38479 0.24928 1.00000
  Nb4 Nb 0.06442 0.38516 0.50000 1.00000
  Nb5 Nb 0.56436 0.38479 0.75072 1.00000
  Nb6 Nb 0.06436 0.61521 0.74928 1.00000
  Ga1 Ga 0.06452 0.87898 0.00000 1.00000
  Ga2 Ga 0.56445 0.11977 0.00000 1.00000
  Ga3 Ga 0.06438 0.12068 0.25040 1.00000
  Ga4 Ga 0.56438 0.87932 0.24960 1.00000
  Ga5 Ga 0.06445 0.88023 0.50000 1.00000
  Ga6 Ga 0.56452 0.12102 0.50000 1.00000
  Ga7 Ga 0.56438 0.87932 0.75040 1.00000
  Ga8 Ga 0.06438 0.12068 0.74960 1.00000
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