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HEAS Data Platform · Materials Science Database

Pm3GaNi2

Alexandria ALEX

Alex-ID: agm003421079 · Space group: R-3c (#167)

Basic Information

Formula
Pm3GaNi2
Alex-ID
agm003421079
Elements
3
Sites
12
Space group
R-3c (#167)
Crystal system
trigonal
Volume
285.66
ų
Cell a
6.7734
Å
Cell b
6.7734
Å
Cell c
6.7734
Å
α angle
75.59
°
β angle
75.59
°
γ angle
75.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3GaNi2
Pm
6.00 · 50.0%
Ga
2.00 · 16.7%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.3023
eV/atom
Corrected total energy
-61.3260
eV
Raw total energy
-61.3260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_154_spg167

Decomposition

PmGa PmNi

Computed at

2022-02-13 16:35:59.421699

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: agm003421079).

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 agm003421079
data_agm003421079
_cell_length_a     6.77344
_cell_length_b     6.77344
_cell_length_c     6.77344
_cell_angle_alpha  75.58631
_cell_angle_beta   75.58631
_cell_angle_gamma  75.58631
_cell_volume       285.65748
_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 0.43223 0.06777 0.75000 1.00000
  Pm2 Pm 0.06777 0.75000 0.43223 1.00000
  Pm3 Pm 0.75000 0.43223 0.06777 1.00000
  Pm4 Pm 0.56777 0.93223 0.25000 1.00000
  Pm5 Pm 0.93223 0.25000 0.56777 1.00000
  Pm6 Pm 0.25000 0.56777 0.93223 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33394 0.33394 0.33394 1.00000
  Ni2 Ni 0.16606 0.16606 0.16606 1.00000
  Ni3 Ni 0.83394 0.83394 0.83394 1.00000
  Ni4 Ni 0.66606 0.66606 0.66606 1.00000
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