HgSb3XeF17
Alexandria ALEXAlex-ID: agm005262828 · Space group: P2_1/c (#14)
Basic Information
Formula
HgSb3XeF17
Alex-ID
agm005262828
Elements
4
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,629.63
ų
Cell a
10.7145
Å
Cell b
10.8500
Å
Cell c
14.0644
Å
α angle
85.35
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HgSb3XeF17
Hg
4.00 · 4.5%
Sb
12.00 · 13.6%
Xe
4.00 · 4.5%
F
68.00 · 77.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4129
eV/atom
Corrected total energy
-359.9817
eV
Raw total energy
-359.9817
eV
Electronic Structure
Indirect band gap
2.5444
eV
Direct band gap
2.5444
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5159
μB
Additional Information
Prototype ID
ABC3D17_1_spg14
Decomposition
HgSb3XeF17
Computed at
2024-10-19 22:54:11
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: agm005262828).
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 agm005262828
data_agm005262828
_cell_length_a 10.71451
_cell_length_b 10.84999
_cell_length_c 14.06441
_cell_angle_alpha 85.34616
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1629.62936
_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 0.13959 0.96070 0.81217 1.00000
Hg2 Hg 0.63959 0.53930 0.18783 1.00000
Hg3 Hg 0.36041 0.46070 0.81217 1.00000
Hg4 Hg 0.86041 0.03930 0.18783 1.00000
Sb1 Sb 0.24131 0.73511 0.57614 1.00000
Sb2 Sb 0.52296 0.06866 0.73931 1.00000
Sb3 Sb 0.75869 0.26489 0.42386 1.00000
Sb4 Sb 0.87038 0.79310 0.02453 1.00000
Sb5 Sb 0.02296 0.43134 0.26069 1.00000
Sb6 Sb 0.37038 0.70690 0.97547 1.00000
Sb7 Sb 0.74131 0.76489 0.42386 1.00000
Sb8 Sb 0.97704 0.56866 0.73931 1.00000
Sb9 Sb 0.25869 0.23511 0.57614 1.00000
Sb10 Sb 0.12962 0.20690 0.97547 1.00000
Sb11 Sb 0.62962 0.29310 0.02453 1.00000
Sb12 Sb 0.47704 0.93134 0.26069 1.00000
Xe1 Xe 0.08740 0.01113 0.29414 1.00000
Xe2 Xe 0.58740 0.48887 0.70586 1.00000
Xe3 Xe 0.91260 0.98887 0.70586 1.00000
Xe4 Xe 0.41260 0.51113 0.29414 1.00000
F1 F 0.18043 0.14976 0.68622 1.00000
F2 F 0.62939 0.01543 0.21889 1.00000
F3 F 0.53934 0.14611 0.01343 1.00000
F4 F 0.71718 0.44630 0.05061 1.00000
F5 F 0.88091 0.50610 0.84428 1.00000
F6 F 0.46385 0.20951 0.79870 1.00000
F7 F 0.46066 0.85389 0.98657 1.00000
F8 F 0.46374 0.67104 0.86356 1.00000
F9 F 0.03615 0.70951 0.79870 1.00000
F10 F 0.13495 0.81108 0.48159 1.00000
F11 F 0.15340 0.33288 0.31846 1.00000
F12 F 0.08411 0.63774 0.62283 1.00000
F13 F 0.36505 0.31108 0.48159 1.00000
F14 F 0.88585 0.67523 0.46103 1.00000
F15 F 0.65340 0.16712 0.68154 1.00000
F16 F 0.53626 0.32896 0.13644 1.00000
F17 F 0.21718 0.05370 0.94939 1.00000
F18 F 0.56111 0.93696 0.66444 1.00000
F19 F 0.96066 0.64611 0.01343 1.00000
F20 F 0.78282 0.94630 0.05061 1.00000
F21 F 0.38585 0.82477 0.53897 1.00000
F22 F 0.38091 0.99390 0.15572 1.00000
F23 F 0.61909 0.00610 0.84428 1.00000
F24 F 0.11415 0.32477 0.53897 1.00000
F25 F 0.26593 0.72535 0.08152 1.00000
F26 F 0.98682 0.89113 0.94509 1.00000
F27 F 0.63495 0.68892 0.51841 1.00000
F28 F 0.27667 0.59902 0.50449 1.00000
F29 F 0.01318 0.10887 0.05491 1.00000
F30 F 0.48682 0.60887 0.05491 1.00000
F31 F 0.28282 0.55370 0.94939 1.00000
F32 F 0.53615 0.79049 0.20130 1.00000
F33 F 0.58411 0.86226 0.37717 1.00000
F34 F 0.91589 0.36226 0.37717 1.00000
F35 F 0.73407 0.27465 0.91848 1.00000
F36 F 0.81041 0.14226 0.33921 1.00000
F37 F 0.93889 0.43696 0.66444 1.00000
F38 F 0.37061 0.98457 0.78111 1.00000
F39 F 0.31041 0.35774 0.66079 1.00000
F40 F 0.75277 0.20698 0.10857 1.00000
F41 F 0.68959 0.64226 0.33921 1.00000
F42 F 0.06111 0.56304 0.33556 1.00000
F43 F 0.51318 0.39113 0.94509 1.00000
F44 F 0.41589 0.13774 0.62283 1.00000
F45 F 0.72333 0.40098 0.49551 1.00000
F46 F 0.12939 0.48457 0.78111 1.00000
F47 F 0.03934 0.35389 0.98657 1.00000
F48 F 0.22333 0.09902 0.50449 1.00000
F49 F 0.74723 0.70698 0.10857 1.00000
F50 F 0.87061 0.51543 0.21889 1.00000
F51 F 0.96385 0.29049 0.20130 1.00000
F52 F 0.81957 0.85024 0.31378 1.00000
F53 F 0.43889 0.06304 0.33556 1.00000
F54 F 0.03626 0.17104 0.86356 1.00000
F55 F 0.68043 0.35024 0.31378 1.00000
F56 F 0.61415 0.17523 0.46103 1.00000
F57 F 0.96374 0.82896 0.13644 1.00000
F58 F 0.24723 0.79302 0.89143 1.00000
F59 F 0.76593 0.77465 0.91848 1.00000
F60 F 0.84660 0.66712 0.68154 1.00000
F61 F 0.34660 0.83288 0.31846 1.00000
F62 F 0.31957 0.64976 0.68622 1.00000
F63 F 0.23407 0.22535 0.08152 1.00000
F64 F 0.11909 0.49390 0.15572 1.00000
F65 F 0.77667 0.90098 0.49551 1.00000
F66 F 0.86505 0.18892 0.51841 1.00000
F67 F 0.18959 0.85774 0.66079 1.00000
F68 F 0.25277 0.29302 0.89143 1.00000
