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Al2HgO4

Alexandria ALEX

Alex-ID: agm096567044 · Space group: P-1 (#2)

Basic Information

Formula
Al2HgO4
Alex-ID
agm096567044
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
96.16
ų
Cell a
3.2911
Å
Cell b
5.3260
Å
Cell c
6.0154
Å
α angle
96.90
°
β angle
101.47
°
γ angle
108.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2HgO4
Al
2.00 · 28.6%
Hg
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-2.5872
eV/atom
Corrected total energy
-45.7952
eV
Raw total energy
-42.9861
eV

Electronic Structure

Indirect band gap
2.2793
eV
Direct band gap
2.6032
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_165_spg2

Decomposition

HgO Al2O3

Computed at

2025-04-11 10:34:05

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: agm096567044).

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 agm096567044
data_agm096567044
_cell_length_a     3.29106
_cell_length_b     5.32602
_cell_length_c     6.01544
_cell_angle_alpha  96.89519
_cell_angle_beta   101.47113
_cell_angle_gamma  108.37015
_cell_volume       96.15685
_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 0.65959 0.79023 0.54207 1.00000
  Al2 Al 0.34041 0.20977 0.45793 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  O1 O 0.73786 0.07473 0.36493 1.00000
  O2 O 0.42885 0.50071 0.29553 1.00000
  O3 O 0.26214 0.92527 0.63507 1.00000
  O4 O 0.57115 0.49929 0.70447 1.00000
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