Ba20P12Br(ClO16)3
Alexandria ALEXAlex-ID: agm010961838 · Space group: P-1 (#2)
Basic Information
Formula
Ba20P12Br(ClO16)3
Alex-ID
agm010961838
Elements
5
Sites
84
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,468.87
ų
Cell a
10.4664
Å
Cell b
13.0185
Å
Cell c
13.0183
Å
α angle
88.25
°
β angle
113.70
°
γ angle
113.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba20P12Br(ClO16)3
Ba
20.00 · 23.8%
P
12.00 · 14.3%
Br
1.00 · 1.2%
Cl
3.00 · 3.6%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0002
eV/atom
Formation energy
-3.2882
eV/atom
Corrected total energy
-623.0081
eV
Raw total energy
-589.2981
eV
Electronic Structure
Indirect band gap
5.0372
eV
Direct band gap
5.0697
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB3C12D20E48_0_spg2
Decomposition
Ba5P3BrO12 Ba5P3ClO12
Computed at
2025-03-08 05:28:07
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: agm010961838).
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 agm010961838
data_agm010961838
_cell_length_a 10.46636
_cell_length_b 13.01849
_cell_length_c 13.01829
_cell_angle_alpha 88.25496
_cell_angle_beta 113.70089
_cell_angle_gamma 113.70456
_cell_volume 1468.87186
_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
Ba1 Ba 0.74990 0.08352 0.41754 1.00000
Ba2 Ba 0.25073 0.58380 0.91651 1.00000
Ba3 Ba 0.99974 0.66671 0.33355 1.00000
Ba4 Ba 0.50053 0.16687 0.83340 1.00000
Ba5 Ba 0.25010 0.91648 0.58246 1.00000
Ba6 Ba 0.74927 0.41620 0.08349 1.00000
Ba7 Ba 0.00026 0.33329 0.66645 1.00000
Ba8 Ba 0.49947 0.83313 0.16660 1.00000
Ba9 Ba 0.99328 0.00494 0.74202 1.00000
Ba10 Ba 0.49290 0.50422 0.24559 1.00000
Ba11 Ba 0.12191 0.36935 0.38064 1.00000
Ba12 Ba 0.61636 0.86749 0.87921 1.00000
Ba13 Ba 0.51012 0.25145 0.49857 1.00000
Ba14 Ba 0.01054 0.74766 0.99908 1.00000
Ba15 Ba 0.00672 0.99506 0.25798 1.00000
Ba16 Ba 0.50710 0.49578 0.75441 1.00000
Ba17 Ba 0.87809 0.63065 0.61936 1.00000
Ba18 Ba 0.38364 0.13251 0.12079 1.00000
Ba19 Ba 0.48988 0.74855 0.50143 1.00000
Ba20 Ba 0.98946 0.25234 0.00092 1.00000
P1 P 0.65394 0.06073 0.68963 1.00000
P2 P 0.15453 0.56034 0.19013 1.00000
P3 P 0.20809 0.17240 0.57825 1.00000
P4 P 0.70731 0.67167 0.07849 1.00000
P5 P 0.26320 0.89300 0.85694 1.00000
P6 P 0.76418 0.39305 0.35781 1.00000
P7 P 0.34606 0.93927 0.31037 1.00000
P8 P 0.84547 0.43966 0.80987 1.00000
P9 P 0.79191 0.82760 0.42175 1.00000
P10 P 0.29269 0.32833 0.92151 1.00000
P11 P 0.73680 0.10700 0.14306 1.00000
P12 P 0.23582 0.60695 0.64219 1.00000
Br1 Br 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.50000 0.50000 0.50000 1.00000
Cl2 Cl 0.25079 0.25043 0.25029 1.00000
Cl3 Cl 0.74921 0.74957 0.74971 1.00000
O1 O 0.57178 0.92864 0.65848 1.00000
O2 O 0.07271 0.42830 0.15896 1.00000
O3 O 0.20211 0.11595 0.47146 1.00000
O4 O 0.70185 0.61499 0.97198 1.00000
O5 O 0.10565 0.83659 0.75038 1.00000
O6 O 0.60744 0.33705 0.25039 1.00000
O7 O 0.26661 0.90692 0.17851 1.00000
O8 O 0.76342 0.40777 0.67800 1.00000
O9 O 0.63507 0.72068 0.36487 1.00000
O10 O 0.13474 0.22256 0.86307 1.00000
O11 O 0.72790 0.99913 0.08639 1.00000
O12 O 0.22904 0.49970 0.58595 1.00000
O13 O 0.42822 0.07136 0.34152 1.00000
O14 O 0.92729 0.57170 0.84104 1.00000
O15 O 0.79789 0.88405 0.52854 1.00000
O16 O 0.29815 0.38501 0.02802 1.00000
O17 O 0.89435 0.16341 0.24962 1.00000
O18 O 0.39256 0.66295 0.74961 1.00000
O19 O 0.73339 0.09308 0.82149 1.00000
O20 O 0.23658 0.59223 0.32200 1.00000
O21 O 0.36493 0.27932 0.63513 1.00000
O22 O 0.86526 0.77744 0.13693 1.00000
O23 O 0.27210 0.00087 0.91361 1.00000
O24 O 0.77096 0.50030 0.41405 1.00000
O25 O 0.52640 0.10607 0.64253 1.00000
O26 O 0.02638 0.60511 0.14477 1.00000
O27 O 0.20395 0.08555 0.66431 1.00000
O28 O 0.70070 0.58445 0.16418 1.00000
O29 O 0.39401 0.93310 0.81474 1.00000
O30 O 0.89632 0.43340 0.31712 1.00000
O31 O 0.47360 0.89393 0.35747 1.00000
O32 O 0.97362 0.39489 0.85523 1.00000
O33 O 0.79605 0.91445 0.33569 1.00000
O34 O 0.29930 0.41555 0.83582 1.00000
O35 O 0.60599 0.06690 0.18526 1.00000
O36 O 0.10368 0.56660 0.68288 1.00000
O37 O 0.77274 0.11294 0.63761 1.00000
O38 O 0.27112 0.61312 0.13630 1.00000
O39 O 0.06921 0.20394 0.54591 1.00000
O40 O 0.56971 0.70486 0.04524 1.00000
O41 O 0.78316 0.30737 0.44284 1.00000
O42 O 0.28411 0.80766 0.94211 1.00000
O43 O 0.22726 0.88706 0.36239 1.00000
O44 O 0.72888 0.38688 0.86370 1.00000
O45 O 0.93079 0.79606 0.45409 1.00000
O46 O 0.43029 0.29514 0.95476 1.00000
O47 O 0.21684 0.69263 0.55716 1.00000
O48 O 0.71589 0.19234 0.05789 1.00000
