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Ga2NiPt3

Alexandria ALEX

Alex-ID: agm040453487 · Space group: Cmmm (#65)

Basic Information

Formula
Ga2NiPt3
Alex-ID
agm040453487
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
87.06
ų
Cell a
3.8975
Å
Cell b
3.7012
Å
Cell c
6.3425
Å
α angle
90.00
°
β angle
107.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2NiPt3
Ga
2.00 · 33.3%
Ni
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.4798
eV/atom
Corrected total energy
-32.9853
eV
Raw total energy
-32.9853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
2.7847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

GaNiPt GaPt2

Computed at

2025-04-13 16:58:33

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: agm040453487).

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 agm040453487
data_agm040453487
_cell_length_a     3.89748
_cell_length_b     3.70120
_cell_length_c     6.34247
_cell_angle_alpha  90.00000
_cell_angle_beta   107.90402
_cell_angle_gamma  90.00000
_cell_volume       87.06150
_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
  Ga1 Ga 0.65455 0.00000 0.30902 1.00000
  Ga2 Ga 0.34545 0.00000 0.69098 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.16675 0.50000 0.33338 1.00000
  Pt3 Pt 0.83325 0.50000 0.66662 1.00000
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