As2HBr3OF6
Alexandria ALEXAlex-ID: agm006348385 · Space group: Pnma (#62)
Basic Information
Formula
As2HBr3OF6
Alex-ID
agm006348385
Elements
5
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,099.21
ų
Cell a
9.0649
Å
Cell b
8.9832
Å
Cell c
13.4986
Å
α angle
89.98
°
β angle
90.01
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
As2HBr3OF6
As
8.00 · 15.4%
H
4.00 · 7.7%
Br
12.00 · 23.1%
O
4.00 · 7.7%
F
24.00 · 46.2%
Energy & Stability
Energy above hull
0.0468
eV/atom
Formation energy
-1.7021
eV/atom
Corrected total energy
-212.6626
eV
Raw total energy
-209.8534
eV
Electronic Structure
Indirect band gap
2.4913
eV
Direct band gap
2.4976
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D3E6_21_spg62
Decomposition
AsH3OF6 AsHO3 AsF3 Br
Computed at
2025-03-03 01:38:03.289747
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: agm006348385).
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 agm006348385
data_agm006348385
_cell_length_a 9.06486
_cell_length_b 8.98320
_cell_length_c 13.49856
_cell_angle_alpha 89.98266
_cell_angle_beta 90.00763
_cell_angle_gamma 89.99675
_cell_volume 1099.20647
_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 0.81488 0.24995 0.44605 1.00000
As2 As 0.31531 0.74964 0.05389 1.00000
As3 As 0.18507 0.75011 0.55381 1.00000
As4 As 0.68470 0.24972 0.94620 1.00000
As5 As 0.25611 0.25001 0.21386 1.00000
As6 As 0.75655 0.74983 0.28605 1.00000
As7 As 0.74395 0.75033 0.78624 1.00000
As8 As 0.24346 0.25035 0.71389 1.00000
H1 H 0.44740 0.25063 0.09734 1.00000
H2 H 0.94774 0.75101 0.40268 1.00000
H3 H 0.55273 0.75015 0.90283 1.00000
H4 H 0.05217 0.24980 0.59731 1.00000
Br1 Br 0.08912 0.24982 0.08816 1.00000
Br2 Br 0.58937 0.74944 0.41160 1.00000
Br3 Br 0.91107 0.75030 0.91191 1.00000
Br4 Br 0.41056 0.25093 0.58826 1.00000
Br5 Br 0.23078 0.04474 0.31078 1.00000
Br6 Br 0.73089 0.95535 0.18938 1.00000
Br7 Br 0.76976 0.54535 0.68920 1.00000
Br8 Br 0.26853 0.45561 0.81075 1.00000
Br9 Br 0.76909 0.95586 0.68955 1.00000
Br10 Br 0.26947 0.04511 0.81078 1.00000
Br11 Br 0.23022 0.45527 0.31063 1.00000
Br12 Br 0.73119 0.54484 0.18896 1.00000
O1 O 0.43634 0.24992 0.17189 1.00000
O2 O 0.93674 0.74926 0.32814 1.00000
O3 O 0.56375 0.74970 0.82829 1.00000
O4 O 0.06322 0.24996 0.67187 1.00000
F1 F 0.76777 0.24966 0.57483 1.00000
F2 F 0.26848 0.74921 0.92507 1.00000
F3 F 0.23200 0.75018 0.42499 1.00000
F4 F 0.73164 0.24913 0.07502 1.00000
F5 F 0.00760 0.24935 0.48302 1.00000
F6 F 0.50811 0.75036 0.01713 1.00000
F7 F 0.99229 0.75302 0.51697 1.00000
F8 F 0.49194 0.25122 0.98304 1.00000
F9 F 0.62541 0.25052 0.41413 1.00000
F10 F 0.12574 0.74895 0.08557 1.00000
F11 F 0.37456 0.74725 0.58561 1.00000
F12 F 0.87422 0.24822 0.91443 1.00000
F13 F 0.87066 0.25022 0.32115 1.00000
F14 F 0.37075 0.75011 0.17885 1.00000
F15 F 0.12948 0.75021 0.67874 1.00000
F16 F 0.62912 0.25044 0.82127 1.00000
F17 F 0.81652 0.05324 0.44776 1.00000
F18 F 0.31649 0.94635 0.05171 1.00000
F19 F 0.18035 0.55347 0.55136 1.00000
F20 F 0.68426 0.44643 0.94833 1.00000
F21 F 0.18573 0.94683 0.55226 1.00000
F22 F 0.68112 0.05304 0.94806 1.00000
F23 F 0.81737 0.44664 0.44827 1.00000
F24 F 0.31818 0.55294 0.05213 1.00000
