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Al2HgH8Pb

Alexandria ALEX

Alex-ID: agm007604881 · Space group: C2/m (#12)

Basic Information

Formula
Al2HgH8Pb
Alex-ID
agm007604881
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.06
ų
Cell a
4.6794
Å
Cell b
4.7279
Å
Cell c
7.1369
Å
α angle
85.93
°
β angle
70.92
°
γ angle
78.20
°

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
0.1776
eV/atom
Formation energy
0.0830
eV/atom
Corrected total energy
-36.4827
eV
Raw total energy
-36.4827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1368
eV
DOS at Fermi level
1.3388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1224_spg2

Decomposition

HgH4 AlH3 Pb Hg

Computed at

2024-02-09 09:37:59

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: agm007604881).

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 agm007604881
data_agm007604881
_cell_length_a     4.67940
_cell_length_b     4.72788
_cell_length_c     7.13691
_cell_angle_alpha  85.92617
_cell_angle_beta   70.91603
_cell_angle_gamma  78.20146
_cell_volume       146.06266
_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 0.70057 0.00167 0.59854 1.00000
  Al2 Al 0.29943 0.99833 0.40146 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.43739 0.23853 0.77450 1.00000
  H2 H 0.99333 0.20063 0.58711 1.00000
  H3 H 0.56261 0.76147 0.22550 1.00000
  H4 H 0.58131 0.19951 0.41022 1.00000
  H5 H 0.41869 0.80049 0.58978 1.00000
  H6 H 0.21396 0.23398 0.22307 1.00000
  H7 H 0.78604 0.76602 0.77693 1.00000
  H8 H 0.00667 0.79937 0.41289 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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