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HEAS Data Platform · Materials Science Database

PmGa2Ni

Alexandria ALEX

Alex-ID: agm014036352 · Space group: Pnma (#62)

Basic Information

Formula
PmGa2Ni
Alex-ID
agm014036352
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
298.37
ų
Cell a
4.3525
Å
Cell b
6.6142
Å
Cell c
10.3641
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa2Ni
Pm
4.00 · 25.0%
Ga
8.00 · 50.0%
Ni
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.6053
eV/atom
Corrected total energy
-76.0566
eV
Raw total energy
-76.0566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_623_spg19

Decomposition

PmGa2Ni

Computed at

2024-11-17 03:54:26.260912

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: agm014036352).

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 agm014036352
data_agm014036352
_cell_length_a     4.35252
_cell_length_b     6.61416
_cell_length_c     10.36412
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.36512
_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 0.75000 0.21036 0.86105 1.00000
  Pm2 Pm 0.75000 0.71036 0.63895 1.00000
  Pm3 Pm 0.25000 0.78964 0.13895 1.00000
  Pm4 Pm 0.25000 0.28964 0.36105 1.00000
  Ga1 Ga 0.75000 0.21941 0.56295 1.00000
  Ga2 Ga 0.25000 0.78059 0.43705 1.00000
  Ga3 Ga 0.75000 0.71941 0.93705 1.00000
  Ga4 Ga 0.25000 0.28059 0.06295 1.00000
  Ga5 Ga 0.75000 0.61445 0.32634 1.00000
  Ga6 Ga 0.25000 0.88555 0.82634 1.00000
  Ga7 Ga 0.75000 0.11445 0.17366 1.00000
  Ga8 Ga 0.25000 0.38555 0.67366 1.00000
  Ni1 Ni 0.25000 0.52791 0.89237 1.00000
  Ni2 Ni 0.75000 0.47209 0.10763 1.00000
  Ni3 Ni 0.25000 0.02791 0.60763 1.00000
  Ni4 Ni 0.75000 0.97209 0.39237 1.00000
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