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Pa2Ga3Ag

Alexandria ALEX

Alex-ID: agm041556757 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Ga3Ag
Alex-ID
agm041556757
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
120.69
ų
Cell a
5.3982
Å
Cell b
5.3982
Å
Cell c
5.3957
Å
α angle
63.91
°
β angle
116.09
°
γ angle
116.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ga3Ag
Pa
2.00 · 33.3%
Ga
3.00 · 50.0%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.2366
eV/atom
Corrected total energy
-32.3559
eV
Raw total energy
-32.3559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.3030
Total magnetisation
0.9636
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

Pa7Ga PaGa3 Ag

Computed at

2025-04-15 05:36:16

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: agm041556757).

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 agm041556757
data_agm041556757
_cell_length_a     5.39815
_cell_length_b     5.39815
_cell_length_c     5.39572
_cell_angle_alpha  63.91169
_cell_angle_beta   116.08831
_cell_angle_gamma  116.17693
_cell_volume       120.69437
_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 0.60471 0.39529 0.39570 1.00000
  Pa2 Pa 0.39529 0.60471 0.60430 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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