Hg6S4IBr2Cl
Alexandria ALEXAlex-ID: agm003278331 · Space group: Pnma (#62)
Basic Information
Formula
Hg6S4IBr2Cl
Alex-ID
agm003278331
Elements
5
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,704.71
ų
Cell a
9.6424
Å
Cell b
13.2698
Å
Cell c
13.3229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Hg6S4IBr2Cl
Hg
24.00 · 42.9%
S
16.00 · 28.6%
I
4.00 · 7.1%
Br
8.00 · 14.3%
Cl
4.00 · 7.1%
Energy & Stability
Energy above hull
0.0134
eV/atom
Formation energy
-0.4976
eV/atom
Corrected total energy
-127.1643
eV
Raw total energy
-116.5489
eV
Electronic Structure
Indirect band gap
1.4598
eV
Direct band gap
1.4598
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D4E6_1_spg62
Decomposition
Hg3(SBr)2 Hg3(SCl)2 Hg3(SI)2
Computed at
2022-05-20 10:42:19.604634
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: agm003278331).
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 agm003278331
data_agm003278331
_cell_length_a 9.64240
_cell_length_b 13.26983
_cell_length_c 13.32291
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1704.70572
_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
Hg1 Hg 0.49164 0.64632 0.87711 1.00000
Hg2 Hg 0.99164 0.35368 0.12289 1.00000
Hg3 Hg 0.50836 0.14632 0.62289 1.00000
Hg4 Hg 0.00836 0.85368 0.37711 1.00000
Hg5 Hg 0.50836 0.35368 0.12289 1.00000
Hg6 Hg 0.00836 0.64632 0.87711 1.00000
Hg7 Hg 0.49164 0.85368 0.37711 1.00000
Hg8 Hg 0.99164 0.14632 0.62289 1.00000
Hg9 Hg 0.25000 0.51947 0.69377 1.00000
Hg10 Hg 0.75000 0.48053 0.30623 1.00000
Hg11 Hg 0.75000 0.01947 0.80623 1.00000
Hg12 Hg 0.25000 0.98053 0.19377 1.00000
Hg13 Hg 0.48928 0.62671 0.14997 1.00000
Hg14 Hg 0.98928 0.37329 0.85003 1.00000
Hg15 Hg 0.51072 0.12671 0.35003 1.00000
Hg16 Hg 0.01072 0.87329 0.64997 1.00000
Hg17 Hg 0.51072 0.37329 0.85003 1.00000
Hg18 Hg 0.01072 0.62671 0.14997 1.00000
Hg19 Hg 0.48928 0.87329 0.64997 1.00000
Hg20 Hg 0.98928 0.12671 0.35003 1.00000
Hg21 Hg 0.25000 0.20112 0.98137 1.00000
Hg22 Hg 0.75000 0.79888 0.01863 1.00000
Hg23 Hg 0.75000 0.70112 0.51863 1.00000
Hg24 Hg 0.25000 0.29888 0.48137 1.00000
S1 S 0.99983 0.02208 0.75812 1.00000
S2 S 0.49983 0.97792 0.24188 1.00000
S3 S 0.50017 0.47792 0.25812 1.00000
S4 S 0.49983 0.52208 0.74188 1.00000
S5 S 0.99983 0.47792 0.25812 1.00000
S6 S 0.50017 0.02208 0.75812 1.00000
S7 S 0.00017 0.97792 0.24188 1.00000
S8 S 0.99944 0.25946 0.47789 1.00000
S9 S 0.49944 0.74054 0.52211 1.00000
S10 S 0.00056 0.75946 0.02211 1.00000
S11 S 0.50056 0.24054 0.97789 1.00000
S12 S 0.00056 0.74054 0.52211 1.00000
S13 S 0.50056 0.25946 0.47789 1.00000
S14 S 0.99944 0.24054 0.97789 1.00000
S15 S 0.49944 0.75946 0.02211 1.00000
S16 S 0.00017 0.52208 0.74188 1.00000
I1 I 0.75000 0.49354 0.99296 1.00000
I2 I 0.25000 0.50646 0.00704 1.00000
I3 I 0.75000 0.00646 0.49296 1.00000
I4 I 0.25000 0.99354 0.50704 1.00000
Br1 Br 0.25000 0.73966 0.26031 1.00000
Br2 Br 0.75000 0.77205 0.77363 1.00000
Br3 Br 0.75000 0.26034 0.73969 1.00000
Br4 Br 0.75000 0.72795 0.27363 1.00000
Br5 Br 0.75000 0.23966 0.23969 1.00000
Br6 Br 0.25000 0.27205 0.72637 1.00000
Br7 Br 0.25000 0.22795 0.22637 1.00000
Br8 Br 0.25000 0.76034 0.76031 1.00000
Cl1 Cl 0.25000 0.00076 0.99799 1.00000
Cl2 Cl 0.25000 0.49924 0.49799 1.00000
Cl3 Cl 0.75000 0.50076 0.50201 1.00000
Cl4 Cl 0.75000 0.99924 0.00201 1.00000
