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Al2HgO4

Alexandria ALEX

Alex-ID: agm005286037 · Space group: Fd-3m (#227)

Basic Information

Formula
Al2HgO4
Alex-ID
agm005286037
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
157.01
ų
Cell a
6.0555
Å
Cell b
6.0555
Å
Cell c
6.0555
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2HgO4
Al
4.00 · 28.6%
Hg
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-2.5370
eV/atom
Corrected total energy
-90.8877
eV
Raw total energy
-85.2694
eV

Electronic Structure

Indirect band gap
1.3436
eV
Direct band gap
1.3436
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

HgO Al2O3

Computed at

2023-05-06 18:13:06.369634

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: agm005286037).

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 agm005286037
data_agm005286037
_cell_length_a     6.05548
_cell_length_b     6.05548
_cell_length_c     6.05548
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       157.01160
_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 0.12500 0.62500 0.12500 1.00000
  Al2 Al 0.12500 0.12500 0.12500 1.00000
  Al3 Al 0.62500 0.12500 0.12500 1.00000
  Al4 Al 0.12500 0.12500 0.62500 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  O1 O 0.89753 0.89753 0.30740 1.00000
  O2 O 0.30740 0.89753 0.89753 1.00000
  O3 O 0.35247 0.35247 0.94260 1.00000
  O4 O 0.94260 0.35247 0.35247 1.00000
  O5 O 0.35247 0.35247 0.35247 1.00000
  O6 O 0.35247 0.94260 0.35247 1.00000
  O7 O 0.89753 0.30740 0.89753 1.00000
  O8 O 0.89753 0.89753 0.89753 1.00000
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