Navigation

HEAS Data Platform · Materials Science Database

ZnSn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007477090 · Space group: P1 (#1)

Basic Information

Formula
ZnSn(H4Pt)2
Alex-ID
agm007477090
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.12
ų
Cell a
4.6386
Å
Cell b
4.6368
Å
Cell c
7.0718
Å
α angle
94.24
°
β angle
103.65
°
γ angle
114.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSn(H4Pt)2
Zn
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.0779
eV/atom
Corrected total energy
-44.3094
eV
Raw total energy
-44.3094
eV

Electronic Structure

Indirect band gap
0.7745
eV
Direct band gap
1.0016
eV
DOS at Fermi level
-0.0360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1920_spg1

Decomposition

ZnPt H2 SnPt

Computed at

2024-02-08 00:06:49

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: agm007477090).

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 agm007477090
data_agm007477090
_cell_length_a     4.63862
_cell_length_b     4.63677
_cell_length_c     7.07178
_cell_angle_alpha  94.24423
_cell_angle_beta   103.64703
_cell_angle_gamma  114.34334
_cell_volume       132.12236
_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 0.62003 0.28894 0.58548 1.00000
  Sn1 Sn 0.61732 0.81240 0.11928 1.00000
  H1 H 0.97456 0.67142 0.70813 1.00000
  H2 H 0.96240 0.11111 0.62813 1.00000
  H3 H 0.13176 0.38391 0.26394 1.00000
  H4 H 0.24330 0.98929 0.40470 1.00000
  H5 H 0.17228 0.16042 0.95834 1.00000
  H6 H 0.46515 0.54562 0.80533 1.00000
  H7 H 0.68960 0.43447 0.25583 1.00000
  H8 H 0.57080 0.08285 0.80700 1.00000
  Pt1 Pt 0.29291 0.15495 0.20515 1.00000
  Pt2 Pt 0.75989 0.86463 0.75869 1.00000
Get direct link