Al2Hg3Cl8
Alexandria ALEXAlex-ID: agm005249239 · Space group: P2_1/c (#14)
Basic Information
Formula
Al2Hg3Cl8
Alex-ID
agm005249239
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,696.14
ų
Cell a
15.9429
Å
Cell b
7.3043
Å
Cell c
14.7115
Å
α angle
81.91
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al2Hg3Cl8
Al
8.00 · 15.4%
Hg
12.00 · 23.1%
Cl
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4911
eV/atom
Corrected total energy
-151.9561
eV
Raw total energy
-151.9561
eV
Electronic Structure
Indirect band gap
2.4992
eV
Direct band gap
2.6045
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C8_56_spg14
Decomposition
Al2Hg3Cl8
Computed at
2022-12-16 05:25:29.241895
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: agm005249239).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005249239
data_agm005249239
_cell_length_a 15.94287
_cell_length_b 7.30430
_cell_length_c 14.71153
_cell_angle_alpha 81.91204
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1696.13885
_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 0.68242 0.39802 0.09063 1.00000
Al2 Al 0.40311 0.19575 0.28093 1.00000
Al3 Al 0.90311 0.80425 0.21907 1.00000
Al4 Al 0.59689 0.80425 0.71907 1.00000
Al5 Al 0.09689 0.19575 0.78093 1.00000
Al6 Al 0.81758 0.39802 0.59063 1.00000
Al7 Al 0.31758 0.60198 0.90937 1.00000
Al8 Al 0.18242 0.60198 0.40937 1.00000
Hg1 Hg 0.53292 0.62604 0.30211 1.00000
Hg2 Hg 0.03292 0.37396 0.19789 1.00000
Hg3 Hg 0.46708 0.37396 0.69789 1.00000
Hg4 Hg 0.96708 0.62604 0.80211 1.00000
Hg5 Hg 0.76143 0.98197 0.47118 1.00000
Hg6 Hg 0.26143 0.01803 0.02882 1.00000
Hg7 Hg 0.23857 0.01803 0.52882 1.00000
Hg8 Hg 0.73857 0.98197 0.97118 1.00000
Hg9 Hg 0.64312 0.80411 0.39280 1.00000
Hg10 Hg 0.14312 0.19589 0.10720 1.00000
Hg11 Hg 0.35688 0.19589 0.60720 1.00000
Hg12 Hg 0.85688 0.80411 0.89280 1.00000
Cl1 Cl 0.41954 0.47953 0.20671 1.00000
Cl2 Cl 0.91954 0.52047 0.29329 1.00000
Cl3 Cl 0.58046 0.52047 0.79329 1.00000
Cl4 Cl 0.08046 0.47953 0.70671 1.00000
Cl5 Cl 0.47819 0.18110 0.40327 1.00000
Cl6 Cl 0.05819 0.00387 0.69195 1.00000
Cl7 Cl 0.55819 0.99613 0.80805 1.00000
Cl8 Cl 0.94181 0.99613 0.30805 1.00000
Cl9 Cl 0.67402 0.32936 0.23673 1.00000
Cl10 Cl 0.17402 0.67064 0.26327 1.00000
Cl11 Cl 0.32598 0.67064 0.76327 1.00000
Cl12 Cl 0.82598 0.32936 0.73673 1.00000
Cl13 Cl 0.80937 0.40306 0.03976 1.00000
Cl14 Cl 0.30937 0.59694 0.46024 1.00000
Cl15 Cl 0.19063 0.59694 0.96024 1.00000
Cl16 Cl 0.69063 0.40306 0.53976 1.00000
Cl17 Cl 0.61868 0.17349 0.02858 1.00000
Cl18 Cl 0.11868 0.82651 0.47142 1.00000
Cl19 Cl 0.38132 0.82651 0.97142 1.00000
Cl20 Cl 0.88132 0.17349 0.52858 1.00000
Cl21 Cl 0.61346 0.64468 0.04281 1.00000
Cl22 Cl 0.11346 0.35532 0.45719 1.00000
Cl23 Cl 0.38654 0.35532 0.95719 1.00000
Cl24 Cl 0.88654 0.64468 0.54281 1.00000
Cl25 Cl 0.44181 0.00387 0.19195 1.00000
Cl26 Cl 0.02181 0.18110 0.90327 1.00000
Cl27 Cl 0.52181 0.81890 0.59673 1.00000
Cl28 Cl 0.97819 0.81890 0.09673 1.00000
Cl29 Cl 0.22827 0.16043 0.81073 1.00000
Cl30 Cl 0.72827 0.83957 0.68927 1.00000
Cl31 Cl 0.77173 0.83957 0.18927 1.00000
Cl32 Cl 0.27173 0.16043 0.31073 1.00000
