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Ga(H3Pt)2

Alexandria ALEX

Alex-ID: agm007664892 · Space group: C2/m (#12)

Basic Information

Formula
Ga(H3Pt)2
Alex-ID
agm007664892
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.72
ų
Cell a
4.3269
Å
Cell b
4.9166
Å
Cell c
4.6639
Å
α angle
102.07
°
β angle
90.07
°
γ angle
116.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(H3Pt)2
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1135
eV/atom
Formation energy
-0.0720
eV/atom
Corrected total energy
-35.2918
eV
Raw total energy
-35.2918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2950_spg12

Decomposition

H10Pt GaPt2 GaPt

Computed at

2024-02-08 01:54:36

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: agm007664892).

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 agm007664892
data_agm007664892
_cell_length_a     4.32687
_cell_length_b     4.91665
_cell_length_c     4.66394
_cell_angle_alpha  102.06762
_cell_angle_beta   90.07157
_cell_angle_gamma  116.00029
_cell_volume       86.71834
_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
  Ga1 Ga 0.05538 0.44442 0.99993 1.00000
  H1 H 0.32644 0.43919 0.49457 1.00000
  H2 H 0.33297 0.99919 0.92332 1.00000
  H3 H 0.05517 0.94439 0.50036 1.00000
  H4 H 0.78441 0.44973 0.50543 1.00000
  H5 H 0.55528 0.94455 0.49966 1.00000
  H6 H 0.77937 0.88974 0.07670 1.00000
  Pt1 Pt 0.44906 0.23090 0.70580 1.00000
  Pt2 Pt 0.66184 0.65802 0.29419 1.00000
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