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NiPt4

Alexandria ALEX

Alex-ID: agm005543922 · Space group: Pbam (#55)

Basic Information

Formula
NiPt4
Alex-ID
agm005543922
Elements
2
Sites
10
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
161.26
ų
Cell a
4.4513
Å
Cell b
4.6266
Å
Cell c
7.8302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPt4
Ni
2.00 · 20.0%
Pt
8.00 · 80.0%

Energy & Stability

Energy above hull
0.2702
eV/atom
Formation energy
0.2239
eV/atom
Corrected total energy
-58.0334
eV
Raw total energy
-58.0334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
19.0294
Total magnetisation
1.9540
μB

Additional Information

Prototype ID

AB4_447_spg55

Decomposition

NiPt4

Computed at

2023-05-29 01:07:14.094336

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: agm005543922).

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 agm005543922
data_agm005543922
_cell_length_a     4.45127
_cell_length_b     4.62659
_cell_length_c     7.83023
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99941
_cell_angle_gamma  90.00000
_cell_volume       161.25757
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.99999 0.49851 0.83330 1.00000
  Pt2 Pt 0.00001 0.99851 0.66670 1.00000
  Pt3 Pt 0.00001 0.50149 0.16670 1.00000
  Pt4 Pt 0.99999 0.00149 0.33330 1.00000
  Pt5 Pt 0.50000 0.33566 0.35397 1.00000
  Pt6 Pt 0.50000 0.83566 0.14603 1.00000
  Pt7 Pt 0.50000 0.66434 0.64603 1.00000
  Pt8 Pt 0.50000 0.16434 0.85397 1.00000
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