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Ni(HPt2)2

Alexandria ALEX

Alex-ID: agm096505375 · Space group: Cm (#8)

Basic Information

Formula
Ni(HPt2)2
Alex-ID
agm096505375
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
81.70
ų
Cell a
2.8171
Å
Cell b
4.0677
Å
Cell c
7.5068
Å
α angle
75.87
°
β angle
101.28
°
γ angle
89.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(HPt2)2
Ni
1.00 · 14.3%
H
2.00 · 28.6%
Pt
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-36.2788
eV
Raw total energy
-36.2788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.5342
Total magnetisation
0.4948
μB

Additional Information

Prototype ID

AB2C4_3992_spg2

Decomposition

NiPt4 H3Pt NiPt

Computed at

2025-04-10 19:43:32

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: agm096505375).

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 agm096505375
data_agm096505375
_cell_length_a     2.81709
_cell_length_b     4.06774
_cell_length_c     7.50679
_cell_angle_alpha  75.87260
_cell_angle_beta   101.27800
_cell_angle_gamma  89.88354
_cell_volume       81.69730
_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 0.53367 0.94712 0.99213 1.00000
  H1 H 0.02862 0.18940 0.98448 1.00000
  H2 H 0.82094 0.44877 0.57442 1.00000
  Pt1 Pt 0.12722 0.38781 0.18670 1.00000
  Pt2 Pt 0.33143 0.14744 0.59233 1.00000
  Pt3 Pt 0.71972 0.79804 0.36852 1.00000
  Pt4 Pt 0.93842 0.58142 0.80142 1.00000
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