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Zn(H4Pt3)2

Alexandria ALEX

Alex-ID: agm006559693 · Space group: R-3 (#148)

Basic Information

Formula
Zn(H4Pt3)2
Alex-ID
agm006559693
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
172.95
ų
Cell a
8.7508
Å
Cell b
8.7508
Å
Cell c
8.7508
Å
α angle
32.60
°
β angle
32.60
°
γ angle
32.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(H4Pt3)2
Zn
1.00 · 6.7%
H
8.00 · 53.3%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.0325
eV/atom
Corrected total energy
-64.2112
eV
Raw total energy
-64.2112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_71_spg148

Decomposition

ZnPt3 H3Pt Pt

Computed at

2024-03-01 01:33:14.744710

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: agm006559693).

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 agm006559693
data_agm006559693
_cell_length_a     8.75081
_cell_length_b     8.75081
_cell_length_c     8.75081
_cell_angle_alpha  32.59635
_cell_angle_beta   32.59635
_cell_angle_gamma  32.59635
_cell_volume       172.95443
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20594 0.55603 0.88767 1.00000
  H2 H 0.11233 0.79406 0.44397 1.00000
  H3 H 0.44397 0.11233 0.79406 1.00000
  H4 H 0.61856 0.61856 0.61856 1.00000
  H5 H 0.38144 0.38144 0.38144 1.00000
  H6 H 0.55603 0.88767 0.20594 1.00000
  H7 H 0.88767 0.20594 0.55603 1.00000
  H8 H 0.79406 0.44397 0.11233 1.00000
  Pt1 Pt 0.07786 0.41973 0.75047 1.00000
  Pt2 Pt 0.24953 0.92214 0.58027 1.00000
  Pt3 Pt 0.58027 0.24953 0.92214 1.00000
  Pt4 Pt 0.41973 0.75047 0.07786 1.00000
  Pt5 Pt 0.75047 0.07786 0.41973 1.00000
  Pt6 Pt 0.92214 0.58027 0.24953 1.00000
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