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YZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007446575 · Space group: P1 (#1)

Basic Information

Formula
YZn(H4Pt)2
Alex-ID
agm007446575
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.65
ų
Cell a
4.3964
Å
Cell b
4.7441
Å
Cell c
7.5642
Å
α angle
68.25
°
β angle
98.11
°
γ angle
118.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZn(H4Pt)2
Y
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.3495
eV/atom
Corrected total energy
-50.0292
eV
Raw total energy
-50.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2013_spg8

Decomposition

YH3 Y(H3Pt)4 H2 ZnPt

Computed at

2024-03-06 01:04:18.412891

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: agm007446575).

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 agm007446575
data_agm007446575
_cell_length_a     4.39643
_cell_length_b     4.74405
_cell_length_c     7.56419
_cell_angle_alpha  68.25223
_cell_angle_beta   98.10600
_cell_angle_gamma  118.50109
_cell_volume       128.65356
_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 0.98345 0.00129 0.00547 1.00000
  Zn1 Zn 0.80878 0.94670 0.58211 1.00000
  H1 H 0.46898 0.43901 0.10388 1.00000
  H2 H 0.39981 0.01003 0.53323 1.00000
  H3 H 0.46233 0.13749 0.80841 1.00000
  H4 H 0.04544 0.54292 0.97819 1.00000
  H5 H 0.45365 0.89065 0.16168 1.00000
  H6 H 0.93657 0.04051 0.33341 1.00000
  H7 H 0.91652 0.54652 0.30915 1.00000
  H8 H 0.07611 0.43613 0.69600 1.00000
  Pt1 Pt 0.26082 0.77884 0.76143 1.00000
  Pt2 Pt 0.68755 0.22992 0.22703 1.00000
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