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HEAS Data Platform · Materials Science Database

U2Ni5Pt4

Alexandria ALEX

Alex-ID: agm003365321 · Space group: Fmmm (#69)

Basic Information

Formula
U2Ni5Pt4
Alex-ID
agm003365321
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
181.92
ų
Cell a
5.0439
Å
Cell b
5.0163
Å
Cell c
8.6916
Å
α angle
81.61
°
β angle
73.13
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Ni5Pt4
U
2.00 · 18.2%
Ni
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2131
eV/atom
Formation energy
-0.2811
eV/atom
Corrected total energy
-78.9401
eV
Raw total energy
-78.9401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
15.1880
Total magnetisation
1.8178
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Ni3Pt UNi4Pt UPt3

Computed at

2022-02-05 11:08:26.425639

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: agm003365321).

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 agm003365321
data_agm003365321
_cell_length_a     5.04386
_cell_length_b     5.01625
_cell_length_c     8.69158
_cell_angle_alpha  81.61192
_cell_angle_beta   73.13260
_cell_angle_gamma  59.81780
_cell_volume       181.91701
_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
  U1 U 0.86761 0.00000 0.26478 1.00000
  U2 U 0.13239 1.00000 0.73522 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  Ni4 Ni 0.25000 0.50000 0.50000 1.00000
  Ni5 Ni 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.46387 0.32679 0.74547 1.00000
  Pt2 Pt 0.53613 0.67321 0.25453 1.00000
  Pt3 Pt 0.20934 0.32679 0.25453 1.00000
  Pt4 Pt 0.79066 0.67321 0.74547 1.00000
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