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YNi2H8Pt

Alexandria ALEX

Alex-ID: agm007712876 · Space group: P-1 (#2)

Basic Information

Formula
YNi2H8Pt
Alex-ID
agm007712876
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.76
ų
Cell a
4.2203
Å
Cell b
4.6154
Å
Cell c
5.1386
Å
α angle
86.14
°
β angle
87.65
°
γ angle
90.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNi2H8Pt
Y
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-53.4346
eV
Raw total energy
-53.4346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_386_spg2

Decomposition

Y(NiH3)2 Y(H3Pt)4 NiH

Computed at

2024-03-05 22:57:42.756011

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: agm007712876).

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 agm007712876
data_agm007712876
_cell_length_a     4.22033
_cell_length_b     4.61536
_cell_length_c     5.13857
_cell_angle_alpha  86.13737
_cell_angle_beta   87.64705
_cell_angle_gamma  90.90000
_cell_volume       99.76230
_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
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.04347 0.51660 0.73677 1.00000
  Ni2 Ni 0.95653 0.48340 0.26323 1.00000
  H1 H 0.03787 0.13900 0.30776 1.00000
  H2 H 0.21568 0.66810 0.01604 1.00000
  H3 H 0.72012 0.75760 0.15450 1.00000
  H4 H 0.96213 0.86100 0.69224 1.00000
  H5 H 0.78432 0.33190 0.98396 1.00000
  H6 H 0.27988 0.24240 0.84550 1.00000
  H7 H 0.73729 0.47784 0.52994 1.00000
  H8 H 0.26271 0.52216 0.47006 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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