Ca12Al11Si3Cl5O32
Alexandria ALEXAlex-ID: agm006229999 · Space group: P1 (#1)
Basic Information
Formula
Ca12Al11Si3Cl5O32
Alex-ID
agm006229999
Elements
5
Sites
63
Space group
P1 (#1)
Crystal system
triclinic
Volume
882.88
ų
Cell a
10.4550
Å
Cell b
10.4668
Å
Cell c
10.4695
Å
α angle
109.28
°
β angle
109.50
°
γ angle
109.55
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca12Al11Si3Cl5O32
Ca
12.00 · 19.0%
Al
11.00 · 17.5%
Si
3.00 · 4.8%
Cl
5.00 · 7.9%
O
32.00 · 50.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.4047
eV/atom
Corrected total energy
-460.9218
eV
Raw total energy
-438.4485
eV
Electronic Structure
Indirect band gap
4.3881
eV
Direct band gap
4.4446
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0177
μB
Additional Information
Prototype ID
A3B5C11D12E32_0_spg1
Decomposition
Ca12Al11Si3Cl5O32
Computed at
2024-10-24 22:11:28
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: agm006229999).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006229999
data_agm006229999
_cell_length_a 10.45503
_cell_length_b 10.46679
_cell_length_c 10.46947
_cell_angle_alpha 109.27536
_cell_angle_beta 109.50315
_cell_angle_gamma 109.54869
_cell_volume 882.88048
_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 0.65308 0.25917 0.90180 1.00000
Ca2 Ca 0.74853 0.13996 0.39184 1.00000
Ca3 Ca 0.35225 0.09929 0.24604 1.00000
Ca4 Ca 0.75266 0.60734 0.86183 1.00000
Ca5 Ca 0.14202 0.39479 0.75014 1.00000
Ca6 Ca 0.10068 0.23882 0.34743 1.00000
Ca7 Ca 0.24412 0.36102 0.10685 1.00000
Ca8 Ca 0.85148 0.75085 0.60494 1.00000
Ca9 Ca 0.88993 0.64916 0.24851 1.00000
Ca10 Ca 0.60953 0.86272 0.76248 1.00000
Ca11 Ca 0.39264 0.73987 0.13386 1.00000
Ca12 Ca 0.25074 0.89116 0.64183 1.00000
Al1 Al 0.87205 0.12463 0.74503 1.00000
Al2 Al 0.00177 0.03444 0.50109 1.00000
Al3 Al 0.38009 0.25408 0.62512 1.00000
Al4 Al 0.62968 0.37552 0.25676 1.00000
Al5 Al 0.53171 0.49621 0.99958 1.00000
Al6 Al 0.96678 0.96569 0.96324 1.00000
Al7 Al 0.25488 0.62691 0.37743 1.00000
Al8 Al 0.12119 0.74507 0.87189 1.00000
Al9 Al 0.03338 0.50059 0.00161 1.00000
Al10 Al 0.74797 0.87454 0.12434 1.00000
Al11 Al 0.49841 0.00289 0.03383 1.00000
Si1 Si 0.46589 0.46589 0.46577 1.00000
Si2 Si 0.00350 0.53650 0.50030 1.00000
Si3 Si 0.49871 0.99915 0.53468 1.00000
Cl1 Cl 0.75096 0.37471 0.62616 1.00000
Cl2 Cl 0.87373 0.24483 0.12382 1.00000
Cl3 Cl 0.37847 0.63122 0.75632 1.00000
Cl4 Cl 0.62584 0.74799 0.37090 1.00000
Cl5 Cl 0.12087 0.87618 0.24970 1.00000
O1 O 0.90149 0.01995 0.31670 1.00000
O2 O 0.91856 0.12451 0.59902 1.00000
O3 O 0.67274 0.07677 0.68966 1.00000
O4 O 0.41769 0.09547 0.60523 1.00000
O5 O 0.57864 0.18263 0.20883 1.00000
O6 O 0.18855 0.20337 0.58638 1.00000
O7 O 0.52299 0.39468 0.81831 1.00000
O8 O 0.38709 0.30866 0.48209 1.00000
O9 O 0.01378 0.31411 0.90108 1.00000
O10 O 0.14039 0.13310 0.12305 1.00000
O11 O 0.82899 0.51777 0.40309 1.00000
O12 O 0.49093 0.39472 0.31432 1.00000
O13 O 0.97504 0.79302 0.86930 1.00000
O14 O 0.61377 0.41055 0.10161 1.00000
O15 O 0.00200 0.38060 0.49637 1.00000
O16 O 0.87068 0.50599 0.00758 1.00000
O17 O 0.61736 0.62067 0.62114 1.00000
O18 O 0.12317 0.60018 0.91914 1.00000
O19 O 0.31057 0.48657 0.39057 1.00000
O20 O 0.79772 0.88126 0.97993 1.00000
O21 O 0.35753 0.48027 0.99133 1.00000
O22 O 0.69939 0.68175 0.08392 1.00000
O23 O 0.87949 0.97988 0.79227 1.00000
O24 O 0.08138 0.68982 0.67474 1.00000
O25 O 0.10416 0.61527 0.42492 1.00000
O26 O 0.20408 0.58161 0.18607 1.00000
O27 O 0.40088 0.82510 0.51855 1.00000
O28 O 0.49273 0.01067 0.86740 1.00000
O29 O 0.59656 0.91694 0.11860 1.00000
O30 O 0.01183 0.87708 0.51892 1.00000
O31 O 0.49716 0.99396 0.37839 1.00000
O32 O 0.30912 0.90687 0.01136 1.00000
