Navigation

HEAS Data Platform · Materials Science Database

ZnH3Pt

Alexandria ALEX

Alex-ID: agm007704261 · Space group: C2/c (#15)

Basic Information

Formula
ZnH3Pt
Alex-ID
agm007704261
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
205.90
ų
Cell a
6.7130
Å
Cell b
6.7130
Å
Cell c
4.8022
Å
α angle
77.27
°
β angle
77.27
°
γ angle
86.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH3Pt
Zn
4.00 · 20.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
-0.0435
eV/atom
Corrected total energy
-69.2126
eV
Raw total energy
-69.2126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2274
eV
DOS at Fermi level
1.2900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5462_spg15

Decomposition

H2 ZnPt

Computed at

2024-05-29 06:16:34.136956

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: agm007704261).

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 agm007704261
data_agm007704261
_cell_length_a     6.71305
_cell_length_b     6.71305
_cell_length_c     4.80215
_cell_angle_alpha  77.27332
_cell_angle_beta   77.27332
_cell_angle_gamma  86.87543
_cell_volume       205.90239
_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 0.06024 0.93976 0.25000 1.00000
  Zn2 Zn 0.93976 0.06024 0.75000 1.00000
  Zn3 Zn 0.76847 0.23153 0.25000 1.00000
  Zn4 Zn 0.23153 0.76847 0.75000 1.00000
  H1 H 0.94817 0.52122 0.79334 1.00000
  H2 H 0.47878 0.05183 0.70666 1.00000
  H3 H 0.05183 0.47878 0.20666 1.00000
  H4 H 0.52122 0.94817 0.29334 1.00000
  H5 H 0.18164 0.32192 0.53143 1.00000
  H6 H 0.67808 0.81836 0.96857 1.00000
  H7 H 0.81836 0.67808 0.46857 1.00000
  H8 H 0.32192 0.18164 0.03143 1.00000
  H9 H 0.32911 0.49845 0.76709 1.00000
  H10 H 0.50155 0.67089 0.73291 1.00000
  H11 H 0.67089 0.50155 0.23291 1.00000
  H12 H 0.49845 0.32911 0.26709 1.00000
  Pt1 Pt 0.34310 0.12679 0.39331 1.00000
  Pt2 Pt 0.87321 0.65690 0.10669 1.00000
  Pt3 Pt 0.65690 0.87321 0.60669 1.00000
  Pt4 Pt 0.12679 0.34310 0.89331 1.00000
Get direct link