AgHg3P2Cl3
Alexandria ALEXAlex-ID: agm033749243 · Space group: C2/c (#15)
Basic Information
Formula
AgHg3P2Cl3
Alex-ID
agm033749243
Elements
4
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,342.89
ų
Cell a
12.9591
Å
Cell b
12.9591
Å
Cell c
14.5501
Å
α angle
58.59
°
β angle
58.59
°
γ angle
41.44
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AgHg3P2Cl3
Ag
6.00 · 11.1%
Hg
18.00 · 33.3%
P
12.00 · 22.2%
Cl
18.00 · 33.3%
Energy & Stability
Energy above hull
0.0042
eV/atom
Formation energy
-0.5412
eV/atom
Corrected total energy
-140.3153
eV
Raw total energy
-140.3153
eV
Electronic Structure
Indirect band gap
1.5437
eV
Direct band gap
1.5703
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D3_15_spg15
Decomposition
HgCl Ag Ag3P11
Computed at
2024-10-02 00:58:26.604485
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: agm033749243).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm033749243
data_agm033749243
_cell_length_a 12.95912
_cell_length_b 12.95912
_cell_length_c 14.55008
_cell_angle_alpha 58.59149
_cell_angle_beta 58.59149
_cell_angle_gamma 41.43844
_cell_volume 1342.88662
_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
Ag1 Ag 0.65335 0.34665 0.75000 1.00000
Ag2 Ag 0.61505 0.04715 0.26767 1.00000
Ag3 Ag 0.04715 0.61505 0.76767 1.00000
Ag4 Ag 0.34665 0.65335 0.25000 1.00000
Ag5 Ag 0.38495 0.95285 0.73233 1.00000
Ag6 Ag 0.95285 0.38495 0.23233 1.00000
Hg1 Hg 0.33397 0.33290 0.50088 1.00000
Hg2 Hg 0.81410 0.18590 0.25000 1.00000
Hg3 Hg 0.47230 0.86070 0.25029 1.00000
Hg4 Hg 0.16917 0.16637 0.99761 1.00000
Hg5 Hg 0.83083 0.83363 0.00239 1.00000
Hg6 Hg 0.86070 0.47230 0.75029 1.00000
Hg7 Hg 0.52770 0.13930 0.74971 1.00000
Hg8 Hg 0.66603 0.66710 0.49912 1.00000
Hg9 Hg 0.83363 0.83083 0.50239 1.00000
Hg10 Hg 0.00000 0.00000 0.50000 1.00000
Hg11 Hg 0.18590 0.81410 0.75000 1.00000
Hg12 Hg 0.16637 0.16917 0.49761 1.00000
Hg13 Hg 0.13930 0.52770 0.24971 1.00000
Hg14 Hg 0.50000 0.50000 0.50000 1.00000
Hg15 Hg 0.33290 0.33397 0.00088 1.00000
Hg16 Hg 0.50000 0.50000 0.00000 1.00000
Hg17 Hg 0.66710 0.66603 0.99912 1.00000
Hg18 Hg 0.00000 0.00000 0.00000 1.00000
P1 P 0.11867 0.41400 0.45296 1.00000
P2 P 0.88133 0.58600 0.54704 1.00000
P3 P 0.07530 0.78795 0.95452 1.00000
P4 P 0.58600 0.88133 0.04704 1.00000
P5 P 0.44949 0.74760 0.45360 1.00000
P6 P 0.25240 0.55051 0.04640 1.00000
P7 P 0.21205 0.92470 0.54548 1.00000
P8 P 0.55051 0.25240 0.54640 1.00000
P9 P 0.74760 0.44949 0.95360 1.00000
P10 P 0.41400 0.11867 0.95296 1.00000
P11 P 0.78795 0.07530 0.45452 1.00000
P12 P 0.92470 0.21205 0.04548 1.00000
Cl1 Cl 0.62882 0.84496 0.75750 1.00000
Cl2 Cl 0.00000 0.50000 0.00000 1.00000
Cl3 Cl 0.64957 0.50469 0.25168 1.00000
Cl4 Cl 0.09695 0.12492 0.74956 1.00000
Cl5 Cl 0.90305 0.87508 0.25044 1.00000
Cl6 Cl 0.31754 0.81157 0.05509 1.00000
Cl7 Cl 0.68246 0.18843 0.94491 1.00000
Cl8 Cl 0.81157 0.31754 0.55509 1.00000
Cl9 Cl 0.84496 0.62882 0.25750 1.00000
Cl10 Cl 0.50469 0.64957 0.75168 1.00000
Cl11 Cl 0.35043 0.49531 0.74832 1.00000
Cl12 Cl 0.37118 0.15504 0.24250 1.00000
Cl13 Cl 0.50000 0.00000 0.50000 1.00000
Cl14 Cl 0.18843 0.68246 0.44491 1.00000
Cl15 Cl 0.12492 0.09695 0.24956 1.00000
Cl16 Cl 0.49531 0.35043 0.24832 1.00000
Cl17 Cl 0.15504 0.37118 0.74250 1.00000
Cl18 Cl 0.87508 0.90305 0.75044 1.00000
