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Ga2Ni7Pt2

Alexandria ALEX

Alex-ID: agm003322232 · Space group: Cmmm (#65)

Basic Information

Formula
Ga2Ni7Pt2
Alex-ID
agm003322232
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.68
ų
Cell a
5.5284
Å
Cell b
5.2633
Å
Cell c
5.5284
Å
α angle
90.01
°
β angle
99.45
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ni7Pt2
Ga
2.00 · 18.2%
Ni
7.00 · 63.6%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.4896
eV/atom
Formation energy
0.2206
eV/atom
Corrected total energy
-56.2954
eV
Raw total energy
-56.2954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.2367
Total magnetisation
0.1570
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

GaNi2Pt Ni

Computed at

2022-01-26 08:44:40.262662

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: agm003322232).

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 agm003322232
data_agm003322232
_cell_length_a     5.52836
_cell_length_b     5.26326
_cell_length_c     5.52836
_cell_angle_alpha  90.00653
_cell_angle_beta   99.45027
_cell_angle_gamma  89.99347
_cell_volume       158.67676
_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 0.71773 0.00010 0.28227 1.00000
  Ga2 Ga 0.28227 0.99990 0.71773 1.00000
  Ni1 Ni 0.00009 0.27141 0.49985 1.00000
  Ni2 Ni 0.49985 0.72859 0.00009 1.00000
  Ni3 Ni 0.99991 0.72859 0.50015 1.00000
  Ni4 Ni 0.50015 0.27141 0.99991 1.00000
  Ni5 Ni 0.00000 0.00000 0.00000 1.00000
  Ni6 Ni 0.50018 0.72429 0.49982 1.00000
  Ni7 Ni 0.49982 0.27571 0.50018 1.00000
  Pt1 Pt 0.82158 0.50000 0.82158 1.00000
  Pt2 Pt 0.17842 0.50000 0.17842 1.00000
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