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Ta12Ga4B

Alexandria ALEX

Alex-ID: agm099450220 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ta12Ga4B
Alex-ID
agm099450220
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
290.93
ų
Cell a
8.0399
Å
Cell b
8.0399
Å
Cell c
4.5007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta12Ga4B
Ta
12.00 · 70.6%
Ga
4.00 · 23.5%
B
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1905
eV/atom
Formation energy
-0.0850
eV/atom
Corrected total energy
-162.4715
eV
Raw total energy
-162.4715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_503_spg1

Decomposition

Ta2Ga Ta4GaB Ta

Computed at

2025-04-13 05:23:29

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: agm099450220).

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 agm099450220
data_agm099450220
_cell_length_a     8.03988
_cell_length_b     8.03988
_cell_length_c     4.50074
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.92607
_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 0.22789 0.50000 1.00000
  Ta2 Ta 0.00000 0.23970 0.50000 1.00000
  Ta3 Ta 0.50000 0.77211 0.50000 1.00000
  Ta4 Ta 0.00000 0.76030 0.50000 1.00000
  Ta5 Ta 0.22789 0.50000 0.50000 1.00000
  Ta6 Ta 0.77211 0.50000 0.50000 1.00000
  Ta7 Ta 0.23970 0.00000 0.50000 1.00000
  Ta8 Ta 0.76030 0.00000 0.50000 1.00000
  Ta9 Ta 0.50000 0.50000 0.00000 1.00000
  Ta10 Ta 0.00000 0.50000 0.00000 1.00000
  Ta11 Ta 0.50000 0.00000 0.00000 1.00000
  Ta12 Ta 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.24870 0.24870 0.00000 1.00000
  Ga2 Ga 0.75130 0.24870 0.00000 1.00000
  Ga3 Ga 0.24870 0.75130 0.00000 1.00000
  Ga4 Ga 0.75130 0.75130 0.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
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