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Ta3Ga3Au8

Alexandria ALEX

Alex-ID: agm008364151 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ta3Ga3Au8
Alex-ID
agm008364151
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
260.27
ų
Cell a
9.9803
Å
Cell b
9.9803
Å
Cell c
9.9803
Å
α angle
162.75
°
β angle
117.53
°
γ angle
65.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ga3Au8
Ta
3.00 · 21.4%
Ga
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
0.0359
eV/atom
Corrected total energy
-70.3629
eV
Raw total energy
-70.3628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
8.7527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_92_spg12

Decomposition

GaAu2 Ta3Au2

Computed at

2024-03-04 20:51:38.304603

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: agm008364151).

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 agm008364151
data_agm008364151
_cell_length_a     9.98030
_cell_length_b     9.98030
_cell_length_c     9.98030
_cell_angle_alpha  162.75279
_cell_angle_beta   117.52878
_cell_angle_gamma  65.34027
_cell_volume       260.26674
_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 0.50000 1.00000
  Ta2 Ta 0.77537 0.00000 0.77537 1.00000
  Ta3 Ta 0.22463 0.00000 0.22463 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.86905 0.86905 0.00000 1.00000
  Ga3 Ga 0.13095 0.13095 0.00000 1.00000
  Au1 Au 0.36630 0.72923 0.63708 1.00000
  Au2 Au 0.63370 0.27077 0.36292 1.00000
  Au3 Au 0.90785 0.27077 0.63708 1.00000
  Au4 Au 0.09215 0.72923 0.36292 1.00000
  Au5 Au 0.47105 0.61804 0.85301 1.00000
  Au6 Au 0.52895 0.38196 0.14699 1.00000
  Au7 Au 0.23497 0.38196 0.85301 1.00000
  Au8 Au 0.76503 0.61804 0.14699 1.00000
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