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PaZnGa4

Alexandria ALEX

Alex-ID: agm001188331 · Space group: F-43m (#216)

Basic Information

Formula
PaZnGa4
Alex-ID
agm001188331
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
115.02
ų
Cell a
5.4588
Å
Cell b
5.4588
Å
Cell c
5.4588
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaZnGa4
Zn
1.00 · 16.7%
Pa
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
-0.0041
eV/atom
Corrected total energy
-22.9188
eV
Raw total energy
-22.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5191
Total magnetisation
1.0912
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zn2Ga7 Zn PaGa3

Computed at

2021-05-03 05:21:40

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: agm001188331).

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 agm001188331
data_agm001188331
_cell_length_a     5.45885
_cell_length_b     5.45885
_cell_length_c     5.45885
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       115.02380
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.25000 0.25000 0.25000 1.00000
  Ga1 Ga 0.62507 0.62507 0.12480 1.00000
  Ga2 Ga 0.62507 0.12480 0.62507 1.00000
  Ga3 Ga 0.62507 0.62507 0.62507 1.00000
  Ga4 Ga 0.12480 0.62507 0.62507 1.00000
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