As3Pb5BrO12
Alexandria ALEXAlex-ID: agm020908025 · Space group: P2_1/c (#14)
Basic Information
Formula
As3Pb5BrO12
Alex-ID
agm020908025
Elements
4
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,477.55
ų
Cell a
7.6606
Å
Cell b
10.5382
Å
Cell c
21.0697
Å
α angle
60.30
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
As3Pb5BrO12
As
12.00 · 14.3%
Pb
20.00 · 23.8%
Br
4.00 · 4.8%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7079
eV/atom
Corrected total energy
-518.1065
eV
Raw total energy
-484.3965
eV
Electronic Structure
Indirect band gap
3.0748
eV
Direct band gap
3.1746
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C5D12_3_spg14
Decomposition
As3Pb5BrO12
Computed at
2024-10-30 03:21:00.194289
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: agm020908025).
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 agm020908025
data_agm020908025
_cell_length_a 7.66055
_cell_length_b 10.53823
_cell_length_c 21.06975
_cell_angle_alpha 60.30467
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1477.55285
_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 0.74789 0.41589 0.23395 1.00000
As2 As 0.25603 0.02535 0.94286 1.00000
As3 As 0.74397 0.97465 0.05714 1.00000
As4 As 0.24789 0.58411 0.26605 1.00000
As5 As 0.26017 0.38380 0.54481 1.00000
As6 As 0.73983 0.61620 0.45519 1.00000
As7 As 0.75211 0.41589 0.73395 1.00000
As8 As 0.25211 0.58411 0.76605 1.00000
As9 As 0.24397 0.02535 0.44286 1.00000
As10 As 0.75603 0.97465 0.55714 1.00000
As11 As 0.23983 0.38380 0.04481 1.00000
As12 As 0.76017 0.61620 0.95519 1.00000
Pb1 Pb 0.26765 0.73288 0.37290 1.00000
Pb2 Pb 0.98957 0.33339 0.92547 1.00000
Pb3 Pb 0.77326 0.99245 0.37983 1.00000
Pb4 Pb 0.78656 0.75428 0.24531 1.00000
Pb5 Pb 0.73235 0.26712 0.62710 1.00000
Pb6 Pb 0.27326 0.00755 0.12017 1.00000
Pb7 Pb 0.22674 0.00755 0.62017 1.00000
Pb8 Pb 0.49325 0.66861 0.08996 1.00000
Pb9 Pb 0.76765 0.26712 0.12710 1.00000
Pb10 Pb 0.99325 0.33139 0.41004 1.00000
Pb11 Pb 0.48957 0.66661 0.57453 1.00000
Pb12 Pb 0.00675 0.66861 0.58996 1.00000
Pb13 Pb 0.50675 0.33139 0.91004 1.00000
Pb14 Pb 0.72674 0.99245 0.87983 1.00000
Pb15 Pb 0.28656 0.24572 0.25469 1.00000
Pb16 Pb 0.23235 0.73288 0.87290 1.00000
Pb17 Pb 0.71344 0.75428 0.74531 1.00000
Pb18 Pb 0.21344 0.24572 0.75469 1.00000
Pb19 Pb 0.01043 0.66661 0.07453 1.00000
Pb20 Pb 0.51043 0.33339 0.42547 1.00000
Br1 Br 0.48107 0.01070 0.74841 1.00000
Br2 Br 0.01893 0.01070 0.24841 1.00000
Br3 Br 0.51893 0.98930 0.25159 1.00000
Br4 Br 0.98107 0.98930 0.75159 1.00000
O1 O 0.24922 0.49751 0.08144 1.00000
O2 O 0.22120 0.47508 0.45115 1.00000
O3 O 0.28099 0.11805 0.49098 1.00000
O4 O 0.74922 0.50249 0.41856 1.00000
O5 O 0.55939 0.37054 0.20412 1.00000
O6 O 0.25578 0.66051 0.17272 1.00000
O7 O 0.72120 0.52492 0.04885 1.00000
O8 O 0.95720 0.91258 0.59848 1.00000
O9 O 0.40033 0.08246 0.37543 1.00000
O10 O 0.77880 0.52492 0.54885 1.00000
O11 O 0.96565 0.69223 0.94737 1.00000
O12 O 0.60994 0.75551 0.91449 1.00000
O13 O 0.24766 0.39408 0.31125 1.00000
O14 O 0.75234 0.60592 0.68875 1.00000
O15 O 0.41675 0.63817 0.30166 1.00000
O16 O 0.08325 0.63817 0.80166 1.00000
O17 O 0.25234 0.39408 0.81125 1.00000
O18 O 0.24762 0.83866 0.49954 1.00000
O19 O 0.27880 0.47508 0.95115 1.00000
O20 O 0.25238 0.83866 0.99954 1.00000
O21 O 0.21901 0.11805 0.99098 1.00000
O22 O 0.71901 0.88195 0.50902 1.00000
O23 O 0.89006 0.75551 0.41449 1.00000
O24 O 0.24422 0.66051 0.67272 1.00000
O25 O 0.44061 0.62946 0.79588 1.00000
O26 O 0.04280 0.08742 0.40152 1.00000
O27 O 0.25078 0.49751 0.58144 1.00000
O28 O 0.45720 0.08742 0.90152 1.00000
O29 O 0.10994 0.24449 0.58551 1.00000
O30 O 0.78099 0.88195 0.00902 1.00000
O31 O 0.53435 0.69223 0.44737 1.00000
O32 O 0.74766 0.60592 0.18875 1.00000
O33 O 0.75578 0.33949 0.32728 1.00000
O34 O 0.03435 0.30777 0.05263 1.00000
O35 O 0.54280 0.91258 0.09848 1.00000
O36 O 0.59967 0.91754 0.62457 1.00000
O37 O 0.94061 0.37054 0.70412 1.00000
O38 O 0.75078 0.50249 0.91856 1.00000
O39 O 0.58325 0.36183 0.69834 1.00000
O40 O 0.74762 0.16134 0.00046 1.00000
O41 O 0.91675 0.36183 0.19834 1.00000
O42 O 0.75238 0.16134 0.50046 1.00000
O43 O 0.46565 0.30777 0.55263 1.00000
O44 O 0.90033 0.91754 0.12457 1.00000
O45 O 0.09967 0.08246 0.87543 1.00000
O46 O 0.05939 0.62946 0.29588 1.00000
O47 O 0.74422 0.33949 0.82728 1.00000
O48 O 0.39006 0.24449 0.08551 1.00000
