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PmGa3Ni2

Alexandria ALEX

Alex-ID: agm034696806 · Space group: C2/m (#12)

Basic Information

Formula
PmGa3Ni2
Alex-ID
agm034696806
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.63
ų
Cell a
8.3052
Å
Cell b
8.3052
Å
Cell c
9.7471
Å
α angle
73.60
°
β angle
106.40
°
γ angle
151.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa3Ni2
Pm
3.00 · 16.7%
Ga
9.00 · 50.0%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.5398
eV/atom
Corrected total energy
-85.9355
eV
Raw total energy
-85.9355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0388
eV
DOS at Fermi level
8.2873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1821_spg12

Decomposition

Pm2Ga5Ni3 GaNi

Computed at

2025-04-14 05:09:05

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: agm034696806).

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 agm034696806
data_agm034696806
_cell_length_a     8.30523
_cell_length_b     8.30523
_cell_length_c     9.74710
_cell_angle_alpha  73.59846
_cell_angle_beta   106.40154
_cell_angle_gamma  151.93398
_cell_volume       302.62626
_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
  Pm1 Pm 0.15329 0.84671 0.70217 1.00000
  Pm2 Pm 0.84671 0.15329 0.29783 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.04979 0.95021 0.35329 1.00000
  Ga2 Ga 0.95021 0.04979 0.64671 1.00000
  Ga3 Ga 0.22111 0.77889 0.38284 1.00000
  Ga4 Ga 0.77889 0.22111 0.61716 1.00000
  Ga5 Ga 0.63460 0.36540 0.19519 1.00000
  Ga6 Ga 0.36540 0.63460 0.80481 1.00000
  Ga7 Ga 0.50000 0.50000 0.50000 1.00000
  Ga8 Ga 0.34385 0.65615 0.05261 1.00000
  Ga9 Ga 0.65615 0.34385 0.94739 1.00000
  Ni1 Ni 0.20518 0.79482 0.10838 1.00000
  Ni2 Ni 0.79482 0.20518 0.89162 1.00000
  Ni3 Ni 0.48688 0.51312 0.23314 1.00000
  Ni4 Ni 0.51312 0.48688 0.76686 1.00000
  Ni5 Ni 0.36104 0.63896 0.55672 1.00000
  Ni6 Ni 0.63896 0.36104 0.44328 1.00000
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