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HEAS Data Platform · Materials Science Database

PmGa2Ni

Alexandria ALEX

Alex-ID: agm069268755 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PmGa2Ni
Alex-ID
agm069268755
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
152.10
ų
Cell a
8.9612
Å
Cell b
8.9612
Å
Cell c
4.2105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa2Ni
Pm
2.00 · 25.0%
Ga
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.6315
eV/atom
Corrected total energy
-38.2385
eV
Raw total energy
-38.2385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
4.5377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_47_spg63

Decomposition

PmGa2Ni

Computed at

2024-09-30 15:37:53.776153

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: agm069268755).

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 agm069268755
data_agm069268755
_cell_length_a     8.96116
_cell_length_b     8.96116
_cell_length_c     4.21048
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.26675
_cell_volume       152.09539
_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 0.38838 0.61162 0.25000 1.00000
  Pm2 Pm 0.61162 0.38838 0.75000 1.00000
  Ga1 Ga 0.74982 0.25018 0.25000 1.00000
  Ga2 Ga 0.25018 0.74982 0.75000 1.00000
  Ga3 Ga 0.95956 0.04044 0.75000 1.00000
  Ga4 Ga 0.04044 0.95956 0.25000 1.00000
  Ni1 Ni 0.82382 0.17618 0.75000 1.00000
  Ni2 Ni 0.17618 0.82382 0.25000 1.00000
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