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ZnH4Pt5

Alexandria ALEX

Alex-ID: agm007332242 · Space group: Immm (#71)

Basic Information

Formula
ZnH4Pt5
Alex-ID
agm007332242
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
110.49
ų
Cell a
6.7469
Å
Cell b
6.7469
Å
Cell c
6.9577
Å
α angle
59.02
°
β angle
59.02
°
γ angle
24.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH4Pt5
Zn
1.00 · 10.0%
H
4.00 · 40.0%
Pt
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-0.0794
eV/atom
Corrected total energy
-45.4712
eV
Raw total energy
-45.4712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
2.5235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_899_spg2

Decomposition

ZnPt3 H3Pt Pt

Computed at

2024-06-24 12:12:12.369128

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: agm007332242).

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 agm007332242
data_agm007332242
_cell_length_a     6.74694
_cell_length_b     6.74694
_cell_length_c     6.95773
_cell_angle_alpha  59.01945
_cell_angle_beta   59.01945
_cell_angle_gamma  24.22516
_cell_volume       110.49094
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.21128 0.21128 0.28902 1.00000
  H2 H 0.11992 0.11992 0.88051 1.00000
  H3 H 0.78872 0.78872 0.71098 1.00000
  H4 H 0.88008 0.88008 0.11949 1.00000
  Pt1 Pt 0.85845 0.85845 0.41906 1.00000
  Pt2 Pt 0.85844 0.85844 0.86377 1.00000
  Pt3 Pt 0.14156 0.14156 0.13623 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.14155 0.14155 0.58094 1.00000
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