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Pa4Ga12B

Alexandria ALEX

Alex-ID: agm099463512 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pa4Ga12B
Alex-ID
agm099463512
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
322.51
ų
Cell a
8.6129
Å
Cell b
8.6129
Å
Cell c
4.3475
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4Ga12B
Pa
4.00 · 23.5%
Ga
12.00 · 70.6%
B
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1826
eV/atom
Formation energy
-0.1990
eV/atom
Corrected total energy
-84.4071
eV
Raw total energy
-84.4071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6942
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

PaB4 PaGa3 Ga

Computed at

2025-04-13 05:23:32

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: agm099463512).

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 agm099463512
data_agm099463512
_cell_length_a     8.61290
_cell_length_b     8.61290
_cell_length_c     4.34753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.50867
_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 0.74982 0.74982 0.00000 1.00000
  Pa2 Pa 0.25018 0.74982 0.00000 1.00000
  Pa3 Pa 0.74982 0.25018 0.00000 1.00000
  Pa4 Pa 0.25018 0.25018 0.00000 1.00000
  Ga1 Ga 0.00000 0.72526 0.50000 1.00000
  Ga2 Ga 0.50000 0.74357 0.50000 1.00000
  Ga3 Ga 0.00000 0.27474 0.50000 1.00000
  Ga4 Ga 0.50000 0.25643 0.50000 1.00000
  Ga5 Ga 0.72526 0.00000 0.50000 1.00000
  Ga6 Ga 0.27474 0.00000 0.50000 1.00000
  Ga7 Ga 0.74357 0.50000 0.50000 1.00000
  Ga8 Ga 0.25643 0.50000 0.50000 1.00000
  Ga9 Ga 0.00000 0.00000 0.00000 1.00000
  Ga10 Ga 0.50000 0.00000 0.00000 1.00000
  Ga11 Ga 0.00000 0.50000 0.00000 1.00000
  Ga12 Ga 0.50000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
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