Navigation

HEAS Data Platform · Materials Science Database

GeH6Pt

Alexandria ALEX

Alex-ID: agm007361697 · Space group: C2/c (#15)

Basic Information

Formula
GeH6Pt
Alex-ID
agm007361697
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
156.72
ų
Cell a
4.6167
Å
Cell b
4.6167
Å
Cell c
8.5272
Å
α angle
73.64
°
β angle
73.64
°
γ angle
66.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH6Pt
Ge
2.00 · 12.5%
H
12.00 · 75.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1877
eV/atom
Formation energy
0.0685
eV/atom
Corrected total energy
-59.1915
eV
Raw total energy
-59.1915
eV

Electronic Structure

Indirect band gap
0.4851
eV
Direct band gap
0.6674
eV
DOS at Fermi level
0.0537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_550_spg15

Decomposition

H10Pt GeH8 GePt

Computed at

2024-02-08 16:16:59

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: agm007361697).

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 agm007361697
data_agm007361697
_cell_length_a     4.61669
_cell_length_b     4.61669
_cell_length_c     8.52722
_cell_angle_alpha  73.63916
_cell_angle_beta   73.63916
_cell_angle_gamma  66.30257
_cell_volume       156.72094
_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
  Ge1 Ge 0.00461 0.99539 0.75000 1.00000
  Ge2 Ge 0.99539 0.00461 0.25000 1.00000
  H1 H 0.70997 0.37564 0.62564 1.00000
  H2 H 0.29003 0.62436 0.37436 1.00000
  H3 H 0.62436 0.29003 0.87436 1.00000
  H4 H 0.37564 0.70997 0.12564 1.00000
  H5 H 0.01782 0.72888 0.64714 1.00000
  H6 H 0.98218 0.27112 0.35286 1.00000
  H7 H 0.27112 0.98218 0.85286 1.00000
  H8 H 0.72888 0.01782 0.14714 1.00000
  H9 H 0.79709 0.65824 0.96987 1.00000
  H10 H 0.20291 0.34176 0.03013 1.00000
  H11 H 0.34176 0.20291 0.53013 1.00000
  H12 H 0.65824 0.79709 0.46987 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
Get direct link