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Pa3Ta3Ga8

Alexandria ALEX

Alex-ID: agm003376499 · Space group: Immm (#71)

Basic Information

Formula
Pa3Ta3Ga8
Alex-ID
agm003376499
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
270.48
ų
Cell a
4.3517
Å
Cell b
8.4177
Å
Cell c
8.4177
Å
α angle
67.34
°
β angle
75.02
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ta3Ga8
Pa
3.00 · 21.4%
Ta
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.2596
eV/atom
Corrected total energy
-91.9228
eV
Raw total energy
-91.9228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.4372
Total magnetisation
0.8582
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Pa7Ga Ta3Ga2 PaGa3

Computed at

2022-02-10 09:17:31.092132

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: agm003376499).

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 agm003376499
data_agm003376499
_cell_length_a     4.35165
_cell_length_b     8.41774
_cell_length_c     8.41774
_cell_angle_alpha  67.34409
_cell_angle_beta   75.02006
_cell_angle_gamma  75.02006
_cell_volume       270.48397
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.79871 0.20129 0.20129 1.00000
  Pa3 Pa 0.20129 0.79871 0.79871 1.00000
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.81202 0.18798 1.00000
  Ta3 Ta 0.00000 0.18798 0.81202 1.00000
  Ga1 Ga 0.63972 0.07430 0.64627 1.00000
  Ga2 Ga 0.36028 0.92570 0.35373 1.00000
  Ga3 Ga 0.63972 0.64627 0.07430 1.00000
  Ga4 Ga 0.36028 0.35373 0.92570 1.00000
  Ga5 Ga 0.84268 0.79161 0.52304 1.00000
  Ga6 Ga 0.15732 0.20839 0.47696 1.00000
  Ga7 Ga 0.84268 0.52304 0.79161 1.00000
  Ga8 Ga 0.15732 0.47696 0.20839 1.00000
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