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YNiH6Pt

Alexandria ALEX

Alex-ID: agm007018250 · Space group: Imma (#74)

Basic Information

Formula
YNiH6Pt
Alex-ID
agm007018250
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
154.14
ų
Cell a
6.0187
Å
Cell b
6.0187
Å
Cell c
6.0187
Å
α angle
125.02
°
β angle
113.21
°
γ angle
91.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YNiH6Pt
Y
2.00 · 11.1%
Ni
2.00 · 11.1%
H
12.00 · 66.7%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
-0.2430
eV/atom
Corrected total energy
-79.9209
eV
Raw total energy
-79.9209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.2735
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

YH3Pt Y(NiH3)2 Y(H3Pt)4

Computed at

2024-03-26 06:11:55.356572

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: agm007018250).

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 agm007018250
data_agm007018250
_cell_length_a     6.01872
_cell_length_b     6.01872
_cell_length_c     6.01872
_cell_angle_alpha  125.02387
_cell_angle_beta   113.21498
_cell_angle_gamma  91.82805
_cell_volume       154.13621
_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 0.35224 0.60224 0.75000 1.00000
  Y2 Y 0.64776 0.39776 0.25000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.34936 0.09936 0.25000 1.00000
  H2 H 0.91096 0.66096 0.25000 1.00000
  H3 H 0.93434 0.12528 0.30218 1.00000
  H4 H 0.32310 0.63217 0.19782 1.00000
  H5 H 0.93434 0.63217 0.80907 1.00000
  H6 H 0.32310 0.12528 0.69093 1.00000
  H7 H 0.65064 0.90064 0.75000 1.00000
  H8 H 0.08904 0.33904 0.75000 1.00000
  H9 H 0.06566 0.87472 0.69782 1.00000
  H10 H 0.67690 0.36783 0.80218 1.00000
  H11 H 0.06566 0.36783 0.19093 1.00000
  H12 H 0.67690 0.87472 0.30907 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
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