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PaGa2(NiPt)2

Alexandria ALEX

Alex-ID: agm024505905 · Space group: C2/m (#12)

Basic Information

Formula
PaGa2(NiPt)2
Alex-ID
agm024505905
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.83
ų
Cell a
4.3277
Å
Cell b
4.3277
Å
Cell c
8.0416
Å
α angle
66.49
°
β angle
113.51
°
γ angle
120.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGa2(NiPt)2
Pa
1.00 · 14.3%
Ga
2.00 · 28.6%
Ni
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.6156
eV/atom
Corrected total energy
-43.6103
eV
Raw total energy
-43.6103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_65_spg2

Decomposition

Ga9Ni13 PaGaPt2 PaPt2

Computed at

2025-05-07 14:37:08

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: agm024505905).

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 agm024505905
data_agm024505905
_cell_length_a     4.32768
_cell_length_b     4.32768
_cell_length_c     8.04163
_cell_angle_alpha  66.48521
_cell_angle_beta   113.51479
_cell_angle_gamma  120.91254
_cell_volume       114.82594
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.47915 0.52085 0.31768 1.00000
  Ga2 Ga 0.52085 0.47915 0.68232 1.00000
  Ni1 Ni 0.18758 0.81242 0.39944 1.00000
  Ni2 Ni 0.81242 0.18758 0.60056 1.00000
  Pt1 Pt 0.23046 0.76954 0.76984 1.00000
  Pt2 Pt 0.76954 0.23046 0.23016 1.00000
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