As2Pb(XeF6)3
Alexandria ALEXAlex-ID: agm005231141 · Space group: C2/m (#12)
Basic Information
Formula
As2Pb(XeF6)3
Alex-ID
agm005231141
Elements
4
Sites
48
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
888.16
ų
Cell a
8.8424
Å
Cell b
8.8424
Å
Cell c
11.4788
Å
α angle
84.18
°
β angle
84.18
°
γ angle
90.31
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
As2Pb(XeF6)3
As
4.00 · 8.3%
Pb
2.00 · 4.2%
Xe
6.00 · 12.5%
F
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9137
eV/atom
Corrected total energy
-169.2100
eV
Raw total energy
-169.2100
eV
Electronic Structure
Indirect band gap
2.5300
eV
Direct band gap
2.5300
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D18_2_spg12
Decomposition
As2Pb(XeF6)3
Computed at
2024-10-04 13:22:00
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: agm005231141).
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 agm005231141
data_agm005231141
_cell_length_a 8.84243
_cell_length_b 8.84243
_cell_length_c 11.47880
_cell_angle_alpha 84.17730
_cell_angle_beta 84.17730
_cell_angle_gamma 90.30975
_cell_volume 888.16227
_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
As1 As 0.20070 0.20070 0.41065 1.00000
As2 As 0.50000 0.00000 0.00000 1.00000
As3 As 0.79930 0.79930 0.58935 1.00000
As4 As 0.00000 0.50000 0.00000 1.00000
Pb1 Pb 0.28538 0.28538 0.72661 1.00000
Pb2 Pb 0.71462 0.71462 0.27339 1.00000
Xe1 Xe 0.20403 0.68415 0.33201 1.00000
Xe2 Xe 0.00000 0.00000 0.00000 1.00000
Xe3 Xe 0.79597 0.31585 0.66799 1.00000
Xe4 Xe 0.31585 0.79597 0.66799 1.00000
Xe5 Xe 0.68415 0.20403 0.33201 1.00000
Xe6 Xe 0.50000 0.50000 0.00000 1.00000
F1 F 0.56895 0.28074 0.64008 1.00000
F2 F 0.02546 0.64187 0.88024 1.00000
F3 F 0.10035 0.10035 0.31912 1.00000
F4 F 0.69149 0.69149 0.49285 1.00000
F5 F 0.97454 0.35813 0.11976 1.00000
F6 F 0.30694 0.30694 0.29093 1.00000
F7 F 0.06181 0.34366 0.41491 1.00000
F8 F 0.30851 0.30851 0.50715 1.00000
F9 F 0.64187 0.02546 0.88024 1.00000
F10 F 0.69306 0.69306 0.70907 1.00000
F11 F 0.86164 0.40746 0.93023 1.00000
F12 F 0.40746 0.86164 0.93023 1.00000
F13 F 0.59254 0.13836 0.06977 1.00000
F14 F 0.91339 0.91339 0.16937 1.00000
F15 F 0.43105 0.71926 0.35992 1.00000
F16 F 0.85299 0.61076 0.06996 1.00000
F17 F 0.89965 0.89965 0.68088 1.00000
F18 F 0.61076 0.85299 0.06996 1.00000
F19 F 0.89282 0.89282 0.45762 1.00000
F20 F 0.28074 0.56895 0.64008 1.00000
F21 F 0.36040 0.02240 0.69021 1.00000
F22 F 0.93819 0.65634 0.58509 1.00000
F23 F 0.13836 0.59254 0.06977 1.00000
F24 F 0.46164 0.46164 0.82865 1.00000
F25 F 0.35813 0.97454 0.11976 1.00000
F26 F 0.71926 0.43105 0.35992 1.00000
F27 F 0.65634 0.93819 0.58509 1.00000
F28 F 0.38924 0.14701 0.93004 1.00000
F29 F 0.10718 0.10718 0.54238 1.00000
F30 F 0.08661 0.08661 0.83063 1.00000
F31 F 0.63960 0.97760 0.30979 1.00000
F32 F 0.14701 0.38924 0.93004 1.00000
F33 F 0.97760 0.63960 0.30979 1.00000
F34 F 0.53836 0.53836 0.17135 1.00000
F35 F 0.34366 0.06181 0.41491 1.00000
F36 F 0.02240 0.36040 0.69021 1.00000
