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GaH8Pt2Pb

Alexandria ALEX

Alex-ID: agm007616185 · Space group: Cm (#8)

Basic Information

Formula
GaH8Pt2Pb
Alex-ID
agm007616185
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
142.94
ų
Cell a
4.5485
Å
Cell b
4.4987
Å
Cell c
8.0946
Å
α angle
90.24
°
β angle
68.32
°
γ angle
69.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH8Pt2Pb
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1564
eV/atom
Formation energy
-0.0064
eV/atom
Corrected total energy
-44.9084
eV
Raw total energy
-44.9084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2756_spg8

Decomposition

H10Pt GaPt H6Pb GaPt2

Computed at

2025-05-28 04:59:33

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: agm007616185).

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 agm007616185
data_agm007616185
_cell_length_a     4.54855
_cell_length_b     4.49868
_cell_length_c     8.09465
_cell_angle_alpha  90.23585
_cell_angle_beta   68.31654
_cell_angle_gamma  69.93209
_cell_volume       142.93620
_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 0.45947 0.80268 0.38502 1.00000
  H1 H 0.37098 0.08711 0.75949 1.00000
  H2 H 0.72248 0.50598 0.83009 1.00000
  H3 H 0.78071 0.91105 0.16764 1.00000
  H4 H 0.81263 0.98080 0.85761 1.00000
  H5 H 0.34602 0.01730 0.06204 1.00000
  H6 H 0.16550 0.63223 0.85858 1.00000
  H7 H 0.99590 0.36390 0.06073 1.00000
  H8 H 0.43675 0.49579 0.09499 1.00000
  Pt1 Pt 0.44077 0.29504 0.89448 1.00000
  Pt2 Pt 0.71693 0.70249 0.02703 1.00000
  Pb1 Pb 0.75185 0.20562 0.50230 1.00000
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