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Pa5Ni2Pt5

Alexandria ALEX

Alex-ID: agm005665544 · Space group: C2/m (#12)

Basic Information

Formula
Pa5Ni2Pt5
Alex-ID
agm005665544
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.87
ų
Cell a
3.9545
Å
Cell b
7.9379
Å
Cell c
8.4103
Å
α angle
90.55
°
β angle
76.40
°
γ angle
75.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Ni2Pt5
Pa
5.00 · 41.7%
Ni
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.7706
eV/atom
Corrected total energy
-98.7489
eV
Raw total energy
-98.7489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

Pa3Pt4 Pa2Ni2Pt

Computed at

2023-06-19 06:31:32.163932

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: agm005665544).

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 agm005665544
data_agm005665544
_cell_length_a     3.95451
_cell_length_b     7.93793
_cell_length_c     8.41034
_cell_angle_alpha  90.54540
_cell_angle_beta   76.40258
_cell_angle_gamma  75.57635
_cell_volume       247.86728
_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 0.50000 0.50000 1.00000
  Pa2 Pa 0.69854 0.69603 0.90688 1.00000
  Pa3 Pa 0.38460 0.91299 0.31781 1.00000
  Pa4 Pa 0.61540 0.08701 0.68219 1.00000
  Pa5 Pa 0.30146 0.30397 0.09312 1.00000
  Ni1 Ni 0.38055 0.49936 0.73954 1.00000
  Ni2 Ni 0.61945 0.50064 0.26046 1.00000
  Pt1 Pt 0.72721 0.18627 0.35932 1.00000
  Pt2 Pt 0.92719 0.30859 0.83703 1.00000
  Pt3 Pt 0.07281 0.69141 0.16297 1.00000
  Pt4 Pt 0.27279 0.81373 0.64068 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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