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Y(H3Pt2)2

Alexandria ALEX

Alex-ID: agm007337200 · Space group: P1 (#1)

Basic Information

Formula
Y(H3Pt2)2
Alex-ID
agm007337200
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.20
ų
Cell a
5.1666
Å
Cell b
5.1833
Å
Cell c
5.0281
Å
α angle
92.87
°
β angle
97.40
°
γ angle
117.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(H3Pt2)2
Y
1.00 · 9.1%
H
6.00 · 54.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.3129
eV/atom
Corrected total energy
-53.6959
eV
Raw total energy
-53.6959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_822_spg12

Decomposition

Y(HPt)3 Y(H3Pt)4 Pt

Computed at

2024-03-16 01:17:51.195880

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: agm007337200).

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 agm007337200
data_agm007337200
_cell_length_a     5.16660
_cell_length_b     5.18326
_cell_length_c     5.02812
_cell_angle_alpha  92.86756
_cell_angle_beta   97.40449
_cell_angle_gamma  117.78355
_cell_volume       117.20128
_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 0.94694 0.78144 0.80106 1.00000
  H1 H 0.64296 0.23935 0.89125 1.00000
  H2 H 0.26582 0.55337 0.01396 1.00000
  H3 H 0.65340 0.94445 0.22630 1.00000
  H4 H 0.39105 0.79749 0.69197 1.00000
  H5 H 0.25832 0.12023 0.46034 1.00000
  H6 H 0.94952 0.66099 0.28896 1.00000
  Pt1 Pt 0.59416 0.11088 0.55131 1.00000
  Pt2 Pt 0.59697 0.58447 0.25942 1.00000
  Pt3 Pt 0.94543 0.29848 0.13939 1.00000
  Pt4 Pt 0.25539 0.40886 0.67613 1.00000
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