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Ge3(HPt4)2

Alexandria ALEX

Alex-ID: agm006393142 · Space group: P-1 (#2)

Basic Information

Formula
Ge3(HPt4)2
Alex-ID
agm006393142
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
189.70
ų
Cell a
5.6089
Å
Cell b
5.5179
Å
Cell c
6.6456
Å
α angle
104.45
°
β angle
96.31
°
γ angle
104.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge3(HPt4)2
Ge
3.00 · 23.1%
H
2.00 · 15.4%
Pt
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1403
eV/atom
Formation energy
-0.1479
eV/atom
Corrected total energy
-70.9591
eV
Raw total energy
-70.9591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0681
eV
DOS at Fermi level
5.3223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_794_spg2

Decomposition

GePt3 H3Pt GePt2

Computed at

2024-02-26 23:38:58

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: agm006393142).

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 agm006393142
data_agm006393142
_cell_length_a     5.60891
_cell_length_b     5.51787
_cell_length_c     6.64561
_cell_angle_alpha  104.45157
_cell_angle_beta   96.30675
_cell_angle_gamma  104.34706
_cell_volume       189.69825
_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 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.32108 0.14547 0.46224 1.00000
  Ge3 Ge 0.67892 0.85453 0.53776 1.00000
  H1 H 0.98239 0.51785 0.77138 1.00000
  H2 H 0.01761 0.48215 0.22862 1.00000
  Pt1 Pt 0.45916 0.20800 0.14016 1.00000
  Pt2 Pt 0.54084 0.79200 0.85984 1.00000
  Pt3 Pt 0.09260 0.75914 0.61255 1.00000
  Pt4 Pt 0.19009 0.31654 0.81006 1.00000
  Pt5 Pt 0.67753 0.31085 0.77643 1.00000
  Pt6 Pt 0.80991 0.68346 0.18994 1.00000
  Pt7 Pt 0.90740 0.24086 0.38745 1.00000
  Pt8 Pt 0.32247 0.68915 0.22357 1.00000
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