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Ni2H7Pt3

Alexandria ALEX

Alex-ID: agm101937331 · Space group: P1 (#1)

Basic Information

Formula
Ni2H7Pt3
Alex-ID
agm101937331
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.28
ų
Cell a
5.2478
Å
Cell b
5.0125
Å
Cell c
5.5853
Å
α angle
70.27
°
β angle
54.36
°
γ angle
56.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H7Pt3
Ni
2.00 · 16.7%
H
7.00 · 58.3%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-52.4318
eV
Raw total energy
-52.4318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_962_spg1

Decomposition

NiH H3Pt NiPt

Computed at

2025-05-16 12:42:45

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: agm101937331).

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 agm101937331
data_agm101937331
_cell_length_a     5.24780
_cell_length_b     5.01253
_cell_length_c     5.58532
_cell_angle_alpha  70.26817
_cell_angle_beta   54.35877
_cell_angle_gamma  56.27210
_cell_volume       99.28120
_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 0.80995 0.56094 0.00712 1.00000
  Ni2 Ni 0.46613 0.19360 0.01088 1.00000
  H1 H 0.54430 0.56102 0.40394 1.00000
  H2 H 0.06639 0.53977 0.11962 1.00000
  H3 H 0.37627 0.88950 0.13027 1.00000
  H4 H 0.28592 0.15068 0.38844 1.00000
  H5 H 0.06723 0.56174 0.62411 1.00000
  H6 H 0.57057 0.50014 0.91367 1.00000
  H7 H 0.88097 0.90540 0.87125 1.00000
  Pt1 Pt 0.12948 0.90187 0.00205 1.00000
  Pt2 Pt 0.48761 0.21547 0.50736 1.00000
  Pt3 Pt 0.81518 0.51986 0.52129 1.00000
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