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Pa3Ga8Tc3

Alexandria ALEX

Alex-ID: agm003376554 · Space group: Immm (#71)

Basic Information

Formula
Pa3Ga8Tc3
Alex-ID
agm003376554
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
257.52
ų
Cell a
4.2400
Å
Cell b
8.1750
Å
Cell c
8.1750
Å
α angle
73.91
°
β angle
74.97
°
γ angle
74.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ga8Tc3
Pa
3.00 · 21.4%
Ga
8.00 · 57.1%
Tc
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.3727
eV/atom
Corrected total energy
-89.0471
eV
Raw total energy
-89.0471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.4872
Total magnetisation
0.2638
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

PaGa2Tc PaGa3Tc

Computed at

2022-02-09 00:00:08.544867

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: agm003376554).

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 agm003376554
data_agm003376554
_cell_length_a     4.23995
_cell_length_b     8.17503
_cell_length_c     8.17503
_cell_angle_alpha  73.90657
_cell_angle_beta   74.97008
_cell_angle_gamma  74.97008
_cell_volume       257.52217
_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 0.84305 0.15695 0.15695 1.00000
  Pa3 Pa 0.15695 0.84305 0.84305 1.00000
  Ga1 Ga 0.62557 0.09830 0.65055 1.00000
  Ga2 Ga 0.37443 0.90170 0.34945 1.00000
  Ga3 Ga 0.62557 0.65055 0.09830 1.00000
  Ga4 Ga 0.37443 0.34945 0.90170 1.00000
  Ga5 Ga 0.82837 0.79921 0.54405 1.00000
  Ga6 Ga 0.17163 0.20079 0.45595 1.00000
  Ga7 Ga 0.82837 0.54405 0.79921 1.00000
  Ga8 Ga 0.17163 0.45595 0.20079 1.00000
  Tc1 Tc 0.50000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.78010 0.21990 1.00000
  Tc3 Tc 0.00000 0.21990 0.78010 1.00000
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