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GaNiPt

Alexandria ALEX

Alex-ID: agm003603545 · Space group: C2/m (#12)

Basic Information

Formula
GaNiPt
Alex-ID
agm003603545
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.22
ų
Cell a
4.5819
Å
Cell b
3.8046
Å
Cell c
5.3327
Å
α angle
90.02
°
β angle
77.75
°
γ angle
114.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaNiPt
Ga
2.00 · 33.3%
Ni
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4639
eV/atom
Corrected total energy
-32.5904
eV
Raw total energy
-32.5904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1015
eV
DOS at Fermi level
3.0823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_604_spg12

Decomposition

GaNiPt

Computed at

2022-03-09 01:18:07.246450

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: agm003603545).

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 agm003603545
data_agm003603545
_cell_length_a     4.58192
_cell_length_b     3.80456
_cell_length_c     5.33272
_cell_angle_alpha  90.01729
_cell_angle_beta   77.74564
_cell_angle_gamma  114.55663
_cell_volume       82.22097
_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 0.22858 0.40992 0.18184 1.00000
  Ga2 Ga 0.64969 0.12066 0.79097 1.00000
  Ni1 Ni 0.93895 0.76519 0.98649 1.00000
  Ni2 Ni 0.93912 0.76526 0.48646 1.00000
  Pt1 Pt 0.28899 0.44021 0.68169 1.00000
  Pt2 Pt 0.58920 0.09031 0.29125 1.00000
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