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ZnH3Pt

Alexandria ALEX

Alex-ID: agm007396180 · Space group: P1 (#1)

Basic Information

Formula
ZnH3Pt
Alex-ID
agm007396180
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.71
ų
Cell a
4.9804
Å
Cell b
5.2622
Å
Cell c
4.9413
Å
α angle
93.33
°
β angle
103.50
°
γ angle
123.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH3Pt
Zn
2.00 · 20.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.1302
eV/atom
Corrected total energy
-35.4725
eV
Raw total energy
-35.4724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4035
eV
DOS at Fermi level
0.5128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_660_spg8

Decomposition

H2 ZnPt

Computed at

2025-05-26 22:00:11

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: agm007396180).

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 agm007396180
data_agm007396180
_cell_length_a     4.98042
_cell_length_b     5.26217
_cell_length_c     4.94131
_cell_angle_alpha  93.33292
_cell_angle_beta   103.49501
_cell_angle_gamma  123.84810
_cell_volume       101.70635
_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 0.16560 0.74450 0.37246 1.00000
  Zn2 Zn 0.06317 0.15154 0.04019 1.00000
  H1 H 0.64937 0.59696 0.88963 1.00000
  H2 H 0.09652 0.49576 0.62538 1.00000
  H3 H 0.82757 0.99174 0.54507 1.00000
  H4 H 0.62530 0.47040 0.42878 1.00000
  H5 H 0.45345 0.11842 0.67670 1.00000
  H6 H 0.41277 0.88911 0.10776 1.00000
  Pt1 Pt 0.61624 0.72246 0.22088 1.00000
  Pt2 Pt 0.27543 0.30702 0.61550 1.00000
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