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Zn2H4Pt3

Alexandria ALEX

Alex-ID: agm007266599 · Space group: P-1 (#2)

Basic Information

Formula
Zn2H4Pt3
Alex-ID
agm007266599
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
119.04
ų
Cell a
4.7176
Å
Cell b
5.1790
Å
Cell c
5.0336
Å
α angle
101.98
°
β angle
98.26
°
γ angle
89.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H4Pt3
Zn
2.00 · 22.2%
H
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.1928
eV/atom
Corrected total energy
-35.5150
eV
Raw total energy
-35.5150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
1.7959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2590_spg2

Decomposition

H10Pt H3Pt ZnPt

Computed at

2024-03-05 11:45:45.132924

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: agm007266599).

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 agm007266599
data_agm007266599
_cell_length_a     4.71763
_cell_length_b     5.17898
_cell_length_c     5.03363
_cell_angle_alpha  101.97721
_cell_angle_beta   98.26357
_cell_angle_gamma  89.20409
_cell_volume       119.04172
_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 0.25684 0.34647 0.44679 1.00000
  Zn2 Zn 0.74316 0.65353 0.55321 1.00000
  H1 H 0.19026 0.74872 0.14682 1.00000
  H2 H 0.68311 0.08812 0.15158 1.00000
  H3 H 0.31689 0.91188 0.84842 1.00000
  H4 H 0.80974 0.25128 0.85318 1.00000
  Pt1 Pt 0.76345 0.15698 0.50177 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.23655 0.84302 0.49823 1.00000
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