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H(PbAu2)4

Alexandria ALEX

Alex-ID: agm097625919 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
H(PbAu2)4
Alex-ID
agm097625919
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
315.71
ų
Cell a
8.4784
Å
Cell b
8.4784
Å
Cell c
4.5007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H(PbAu2)4
H
1.00 · 7.7%
Pb
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2153
eV/atom
Formation energy
0.1442
eV/atom
Corrected total energy
-42.4173
eV
Raw total energy
-42.4173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_392_spg12

Decomposition

PbAu2 H6Pb H6Au

Computed at

2025-06-16 01:54:31

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: agm097625919).

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 agm097625919
data_agm097625919
_cell_length_a     8.47845
_cell_length_b     8.47845
_cell_length_c     4.50073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.62128
_cell_volume       315.71290
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.50000 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.35509 0.64491 0.00000 1.00000
  Au2 Au 0.85682 0.64718 0.00000 1.00000
  Au3 Au 0.85185 0.14815 0.00000 1.00000
  Au4 Au 0.35282 0.14318 0.00000 1.00000
  Au5 Au 0.64718 0.85682 0.00000 1.00000
  Au6 Au 0.14815 0.85185 0.00000 1.00000
  Au7 Au 0.14318 0.35282 0.00000 1.00000
  Au8 Au 0.64491 0.35509 0.00000 1.00000
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