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Al2HgH8Pb

Alexandria ALEX

Alex-ID: agm007483396 · Space group: C2/m (#12)

Basic Information

Formula
Al2HgH8Pb
Alex-ID
agm007483396
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.90
ų
Cell a
6.3622
Å
Cell b
6.3622
Å
Cell c
5.7787
Å
α angle
69.21
°
β angle
69.21
°
γ angle
66.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2HgH8Pb
Al
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2184
eV/atom
Formation energy
0.1237
eV/atom
Corrected total energy
-35.9938
eV
Raw total energy
-35.9938
eV

Electronic Structure

Indirect band gap
1.2244
eV
Direct band gap
1.9552
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_210_spg2

Decomposition

HgH4 AlH3 Pb Hg

Computed at

2024-02-08 03:34:23

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: agm007483396).

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 agm007483396
data_agm007483396
_cell_length_a     6.36224
_cell_length_b     6.36224
_cell_length_c     5.77870
_cell_angle_alpha  69.21409
_cell_angle_beta   69.21409
_cell_angle_gamma  66.22253
_cell_volume       193.89503
_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
  Al1 Al 0.29469 0.29469 0.23829 1.00000
  Al2 Al 0.70531 0.70531 0.76171 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87133 0.87133 0.63653 1.00000
  H2 H 0.64219 0.64219 0.07861 1.00000
  H3 H 0.12867 0.12867 0.36347 1.00000
  H4 H 0.35781 0.35781 0.92139 1.00000
  H5 H 0.54751 0.19019 0.32720 1.00000
  H6 H 0.45249 0.80981 0.67280 1.00000
  H7 H 0.19019 0.54751 0.32720 1.00000
  H8 H 0.80981 0.45249 0.67280 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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