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GaNi6Pt

Alexandria ALEX

Alex-ID: agm005754668 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
GaNi6Pt
Alex-ID
agm005754668
Elements
3
Sites
32
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
378.85
ų
Cell a
6.2654
Å
Cell b
6.2654
Å
Cell c
10.2452
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaNi6Pt
Ga
4.00 · 12.5%
Ni
24.00 · 75.0%
Pt
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.1682
eV/atom
Corrected total energy
-180.6635
eV
Raw total energy
-180.6635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
43.2000
Total magnetisation
9.8330
μB

Additional Information

Prototype ID

ABC6_17_spg65

Decomposition

GaNi2Pt Ni

Computed at

2023-07-25 01:13:45.160613

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: agm005754668).

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 agm005754668
data_agm005754668
_cell_length_a     6.26541
_cell_length_b     6.26541
_cell_length_c     10.24515
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.60982
_cell_volume       378.85133
_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 0.74948 0.25052 0.75000 1.00000
  Ga2 Ga 0.25052 0.74948 0.75000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50248 1.00000
  Ga4 Ga 0.00000 0.00000 0.99752 1.00000
  Ni1 Ni 0.75203 0.24797 0.50365 1.00000
  Ni2 Ni 0.62858 0.87678 0.37782 1.00000
  Ni3 Ni 0.37142 0.12322 0.37782 1.00000
  Ni4 Ni 0.24797 0.75203 0.50365 1.00000
  Ni5 Ni 0.12322 0.37142 0.37782 1.00000
  Ni6 Ni 0.87678 0.62858 0.37782 1.00000
  Ni7 Ni 0.50000 0.50000 0.75000 1.00000
  Ni8 Ni 0.37390 0.12247 0.62745 1.00000
  Ni9 Ni 0.12247 0.37390 0.62745 1.00000
  Ni10 Ni 0.75203 0.24797 0.99635 1.00000
  Ni11 Ni 0.62610 0.87753 0.87255 1.00000
  Ni12 Ni 0.37390 0.12247 0.87255 1.00000
  Ni13 Ni 0.24797 0.75203 0.99635 1.00000
  Ni14 Ni 0.12247 0.37390 0.87255 1.00000
  Ni15 Ni 0.87753 0.62610 0.87255 1.00000
  Ni16 Ni 0.50000 0.50000 0.25000 1.00000
  Ni17 Ni 0.37142 0.12322 0.12218 1.00000
  Ni18 Ni 0.12322 0.37142 0.12218 1.00000
  Ni19 Ni 0.00000 0.00000 0.75000 1.00000
  Ni20 Ni 0.87753 0.62610 0.62745 1.00000
  Ni21 Ni 0.62610 0.87753 0.62745 1.00000
  Ni22 Ni 0.00000 0.00000 0.25000 1.00000
  Ni23 Ni 0.87678 0.62858 0.12218 1.00000
  Ni24 Ni 0.62858 0.87678 0.12218 1.00000
  Pt1 Pt 0.75060 0.24940 0.25000 1.00000
  Pt2 Pt 0.24940 0.75060 0.25000 1.00000
  Pt3 Pt 0.50000 0.50000 0.50085 1.00000
  Pt4 Pt 0.50000 0.50000 0.99915 1.00000
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