Ca20P12Br3ClO48
Alexandria ALEXAlex-ID: agm010962044 · Space group: P-1 (#2)
Basic Information
Formula
Ca20P12Br3ClO48
Alex-ID
agm010962044
Elements
5
Sites
84
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,150.14
ų
Cell a
9.9396
Å
Cell b
11.9985
Å
Cell c
11.9994
Å
α angle
68.13
°
β angle
65.53
°
γ angle
65.53
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca20P12Br3ClO48
Ca
20.00 · 23.8%
P
12.00 · 14.3%
Br
3.00 · 3.6%
Cl
1.00 · 1.2%
O
48.00 · 57.1%
Energy & Stability
Energy above hull
0.0001
eV/atom
Formation energy
-3.2654
eV/atom
Corrected total energy
-623.5235
eV
Raw total energy
-589.8136
eV
Electronic Structure
Indirect band gap
4.9502
eV
Direct band gap
4.9572
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C12D20E48_0_spg2
Decomposition
Ca5P3ClO12 Ca5P3BrO12
Computed at
2025-01-17 12:00:24
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: agm010962044).
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 agm010962044
data_agm010962044
_cell_length_a 9.93964
_cell_length_b 11.99854
_cell_length_c 11.99942
_cell_angle_alpha 68.12986
_cell_angle_beta 65.52966
_cell_angle_gamma 65.53130
_cell_volume 1150.13691
_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
Ca1 Ca 0.66634 0.58184 0.08655 1.00000
Ca2 Ca 0.66698 0.07988 0.58500 1.00000
Ca3 Ca 0.33492 0.66322 0.66930 1.00000
Ca4 Ca 0.33187 0.16404 0.16990 1.00000
Ca5 Ca 0.33366 0.41816 0.91345 1.00000
Ca6 Ca 0.33302 0.92012 0.41500 1.00000
Ca7 Ca 0.66508 0.33678 0.33070 1.00000
Ca8 Ca 0.66813 0.83596 0.83010 1.00000
Ca9 Ca 0.02594 0.24597 0.99842 1.00000
Ca10 Ca 0.02558 0.74879 0.49970 1.00000
Ca11 Ca 0.72578 0.63800 0.38798 1.00000
Ca12 Ca 0.73006 0.13617 0.88937 1.00000
Ca13 Ca 0.24787 0.48752 0.23803 1.00000
Ca14 Ca 0.24489 0.98869 0.74142 1.00000
Ca15 Ca 0.97406 0.75403 0.00158 1.00000
Ca16 Ca 0.97442 0.25121 0.50030 1.00000
Ca17 Ca 0.27422 0.36200 0.61202 1.00000
Ca18 Ca 0.26994 0.86383 0.11063 1.00000
Ca19 Ca 0.75213 0.51248 0.76197 1.00000
Ca20 Ca 0.75511 0.01131 0.25858 1.00000
P1 P 0.58699 0.31611 0.06500 1.00000
P2 P 0.58547 0.81602 0.56608 1.00000
P3 P 0.03218 0.41791 0.16746 1.00000
P4 P 0.03214 0.91888 0.66815 1.00000
P5 P 0.38242 0.14091 0.89059 1.00000
P6 P 0.38078 0.64184 0.39103 1.00000
P7 P 0.41301 0.68389 0.93500 1.00000
P8 P 0.41453 0.18398 0.43392 1.00000
P9 P 0.96782 0.58209 0.83254 1.00000
P10 P 0.96786 0.08112 0.33185 1.00000
P11 P 0.61758 0.85909 0.10941 1.00000
P12 P 0.61922 0.35816 0.60897 1.00000
Br1 Br 0.00000 0.50000 0.50000 1.00000
Br2 Br 0.99913 0.75260 0.24747 1.00000
Br3 Br 0.00087 0.24740 0.75253 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
O1 O 0.64291 0.35647 0.91828 1.00000
O2 O 0.64257 0.85557 0.41928 1.00000
O3 O 0.08210 0.53976 0.10342 1.00000
O4 O 0.08290 0.04024 0.60192 1.00000
O5 O 0.27637 0.26036 0.82248 1.00000
O6 O 0.27309 0.75942 0.32285 1.00000
O7 O 0.35208 0.83070 0.89716 1.00000
O8 O 0.35783 0.33095 0.39473 1.00000
O9 O 0.91681 0.64695 0.71106 1.00000
O10 O 0.91995 0.14268 0.20904 1.00000
O11 O 0.72737 0.92647 0.99267 1.00000
O12 O 0.72605 0.42666 0.49067 1.00000
O13 O 0.35709 0.64353 0.08172 1.00000
O14 O 0.35743 0.14443 0.58072 1.00000
O15 O 0.91790 0.46024 0.89658 1.00000
O16 O 0.91710 0.95976 0.39808 1.00000
O17 O 0.72363 0.73964 0.17752 1.00000
O18 O 0.72691 0.24058 0.67715 1.00000
O19 O 0.64792 0.16930 0.10284 1.00000
O20 O 0.64217 0.66905 0.60527 1.00000
O21 O 0.08319 0.35305 0.28894 1.00000
O22 O 0.08005 0.85732 0.79096 1.00000
O23 O 0.27263 0.07353 0.00733 1.00000
O24 O 0.27395 0.57334 0.50933 1.00000
O25 O 0.40485 0.35414 0.10618 1.00000
O26 O 0.40316 0.85662 0.60713 1.00000
O27 O 0.13352 0.32667 0.07636 1.00000
O28 O 0.13447 0.82597 0.57899 1.00000
O29 O 0.46336 0.18966 0.94307 1.00000
O30 O 0.46086 0.69306 0.44200 1.00000
O31 O 0.59515 0.64586 0.89382 1.00000
O32 O 0.59684 0.14338 0.39287 1.00000
O33 O 0.86648 0.67333 0.92364 1.00000
O34 O 0.86553 0.17403 0.42101 1.00000
O35 O 0.53664 0.81034 0.05693 1.00000
O36 O 0.53914 0.30694 0.55800 1.00000
O37 O 0.63832 0.37778 0.12653 1.00000
O38 O 0.63939 0.87614 0.62720 1.00000
O39 O 0.85720 0.44401 0.19459 1.00000
O40 O 0.85746 0.94496 0.69397 1.00000
O41 O 0.50362 0.55427 0.30391 1.00000
O42 O 0.50387 0.05323 0.80320 1.00000
O43 O 0.36168 0.62222 0.87347 1.00000
O44 O 0.36061 0.12386 0.37280 1.00000
O45 O 0.14280 0.55599 0.80541 1.00000
O46 O 0.14254 0.05504 0.30603 1.00000
O47 O 0.49638 0.44573 0.69609 1.00000
O48 O 0.49613 0.94677 0.19680 1.00000
