Navigation

HEAS Data Platform · Materials Science Database

Pa3(Ga2Ni)2

Alexandria ALEX

Alex-ID: agm005609080 · Space group: C2/m (#12)

Basic Information

Formula
Pa3(Ga2Ni)2
Alex-ID
agm005609080
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.90
ų
Cell a
4.3824
Å
Cell b
5.6148
Å
Cell c
7.9478
Å
α angle
72.48
°
β angle
74.00
°
γ angle
67.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(Ga2Ni)2
Pa
3.00 · 33.3%
Ga
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.3990
eV/atom
Corrected total energy
-55.7722
eV
Raw total energy
-55.7722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

PaGaNi Pa7Ga PaGa3

Computed at

2023-06-27 17:06:35.396606

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: agm005609080).

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 agm005609080
data_agm005609080
_cell_length_a     4.38240
_cell_length_b     5.61485
_cell_length_c     7.94782
_cell_angle_alpha  72.47658
_cell_angle_beta   73.99638
_cell_angle_gamma  67.02987
_cell_volume       168.89504
_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 0.31930 0.71067 0.65073 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Pa3 Pa 0.68070 0.28933 0.34927 1.00000
  Ga1 Ga 0.28130 0.37775 0.05965 1.00000
  Ga2 Ga 0.71870 0.62225 0.94035 1.00000
  Ga3 Ga 0.03146 0.30456 0.63251 1.00000
  Ga4 Ga 0.96854 0.69544 0.36749 1.00000
  Ni1 Ni 0.40736 0.91797 0.26730 1.00000
  Ni2 Ni 0.59264 0.08203 0.73270 1.00000
Get direct link