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NiAgH5Pt

Alexandria ALEX

Alex-ID: agm006807976 · Space group: Cmcm (#63)

Basic Information

Formula
NiAgH5Pt
Alex-ID
agm006807976
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
136.43
ų
Cell a
5.8092
Å
Cell b
5.8092
Å
Cell c
5.7145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAgH5Pt
Ni
2.00 · 12.5%
Ag
2.00 · 12.5%
H
10.00 · 62.5%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
0.0307
eV/atom
Corrected total energy
-61.3529
eV
Raw total energy
-61.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0777
eV
DOS at Fermi level
1.1429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_147_spg11

Decomposition

Ni3H4 NiH4 Ag H3Pt

Computed at

2024-10-15 10:20:21.642564

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: agm006807976).

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 agm006807976
data_agm006807976
_cell_length_a     5.80924
_cell_length_b     5.80924
_cell_length_c     5.71455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.97108
_cell_volume       136.43456
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.82604 0.17396 0.75000 1.00000
  Ag2 Ag 0.17396 0.82604 0.25000 1.00000
  H1 H 0.43154 0.56846 0.75000 1.00000
  H2 H 0.56846 0.43154 0.25000 1.00000
  H3 H 0.40175 0.14727 0.54721 1.00000
  H4 H 0.59825 0.85273 0.45279 1.00000
  H5 H 0.85273 0.59825 0.95279 1.00000
  H6 H 0.14727 0.40175 0.04721 1.00000
  H7 H 0.40175 0.14727 0.95279 1.00000
  H8 H 0.59825 0.85273 0.04721 1.00000
  H9 H 0.85273 0.59825 0.54721 1.00000
  H10 H 0.14727 0.40175 0.45279 1.00000
  Pt1 Pt 0.10423 0.89577 0.75000 1.00000
  Pt2 Pt 0.89577 0.10423 0.25000 1.00000
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