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Pa2Ni3Pt

Alexandria ALEX

Alex-ID: agm003427829 · Space group: Fmmm (#69)

Basic Information

Formula
Pa2Ni3Pt
Alex-ID
agm003427829
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
214.95
ų
Cell a
5.8100
Å
Cell b
5.8100
Å
Cell c
8.1598
Å
α angle
117.61
°
β angle
117.61
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ni3Pt
Pa
4.00 · 33.3%
Ni
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
-0.4978
eV/atom
Corrected total energy
-90.8480
eV
Raw total energy
-90.8480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
14.2378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

PaNiPt Pa2Ni7 Pa2Ni2Pt

Computed at

2022-02-13 18:29:09.135889

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: agm003427829).

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 agm003427829
data_agm003427829
_cell_length_a     5.81001
_cell_length_b     5.81001
_cell_length_c     8.15980
_cell_angle_alpha  117.61052
_cell_angle_beta   117.61052
_cell_angle_gamma  72.43438
_cell_volume       214.94837
_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 0.75000 0.25000 0.50000 1.00000
  Pa2 Pa 0.75690 0.24310 0.00000 1.00000
  Pa3 Pa 0.25000 0.75000 0.50000 1.00000
  Pa4 Pa 0.24310 0.75690 0.00000 1.00000
  Ni1 Ni 0.84972 0.84972 0.18649 1.00000
  Ni2 Ni 0.66323 0.66323 0.81351 1.00000
  Ni3 Ni 0.15028 0.15028 0.81351 1.00000
  Ni4 Ni 0.33677 0.33677 0.18649 1.00000
  Ni5 Ni 0.14717 0.14717 0.29434 1.00000
  Ni6 Ni 0.85283 0.85283 0.70566 1.00000
  Pt1 Pt 0.66111 0.66111 0.32222 1.00000
  Pt2 Pt 0.33889 0.33889 0.67778 1.00000
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