Ca8Be5Al3(Si9O28)2
Alexandria ALEXAlex-ID: agm005266769 · Space group: C2 (#5)
Basic Information
Formula
Ca8Be5Al3(Si9O28)2
Alex-ID
agm005266769
Elements
5
Sites
90
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,173.34
ų
Cell a
12.0560
Å
Cell b
12.0560
Å
Cell c
19.6183
Å
α angle
89.98
°
β angle
89.98
°
γ angle
155.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca8Be5Al3(Si9O28)2
Ca
8.00 · 8.9%
Be
5.00 · 5.6%
Al
3.00 · 3.3%
Si
18.00 · 20.0%
O
56.00 · 62.2%
Energy & Stability
Energy above hull
0.0613
eV/atom
Formation energy
-3.2135
eV/atom
Corrected total energy
-710.3731
eV
Raw total energy
-671.0449
eV
Electronic Structure
Indirect band gap
0.0017
eV
Direct band gap
0.0122
eV
DOS at Fermi level
17.5587
Total magnetisation
5.2755
μB
Additional Information
Prototype ID
A3B5C8D18E56_0_spg5
Decomposition
Be2SiO4 CaSiO3 CaAl2(SiO4)2 CaO10 SiO2
Computed at
2024-10-04 03:58:32
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: agm005266769).
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 agm005266769
data_agm005266769
_cell_length_a 12.05601
_cell_length_b 12.05601
_cell_length_c 19.61834
_cell_angle_alpha 89.97762
_cell_angle_beta 89.97762
_cell_angle_gamma 155.70172
_cell_volume 1173.34340
_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 0.16283 0.33244 0.64654 1.00000
Ca2 Ca 0.66756 0.83717 0.35346 1.00000
Ca3 Ca 0.15536 0.32375 0.84728 1.00000
Ca4 Ca 0.67625 0.84464 0.15272 1.00000
Ca5 Ca 0.84708 0.68095 0.34948 1.00000
Ca6 Ca 0.31905 0.15292 0.65052 1.00000
Ca7 Ca 0.84609 0.67769 0.15227 1.00000
Ca8 Ca 0.32231 0.15391 0.84773 1.00000
Be1 Be 0.40808 0.59192 0.50000 1.00000
Be2 Be 0.69579 0.94575 0.74958 1.00000
Be3 Be 0.05425 0.30421 0.25042 1.00000
Be4 Be 0.30858 0.05793 0.25074 1.00000
Be5 Be 0.94207 0.69142 0.74926 1.00000
Al1 Al 0.40508 0.59492 0.00000 1.00000
Al2 Al 0.59487 0.40513 0.50000 1.00000
Al3 Al 0.59471 0.40529 0.00000 1.00000
Si1 Si 0.65128 0.07861 0.64312 1.00000
Si2 Si 0.92139 0.34872 0.35688 1.00000
Si3 Si 0.64380 0.07210 0.85693 1.00000
Si4 Si 0.92790 0.35620 0.14307 1.00000
Si5 Si 0.35230 0.92376 0.35710 1.00000
Si6 Si 0.07624 0.64770 0.64290 1.00000
Si7 Si 0.35567 0.92819 0.14318 1.00000
Si8 Si 0.07181 0.64433 0.85682 1.00000
Si9 Si 0.71743 0.72107 0.60177 1.00000
Si10 Si 0.27893 0.28257 0.39823 1.00000
Si11 Si 0.72154 0.72169 0.89422 1.00000
Si12 Si 0.27831 0.27846 0.10578 1.00000
Si13 Si 0.77489 0.77629 0.74825 1.00000
Si14 Si 0.22371 0.22511 0.25175 1.00000
Si15 Si 0.83516 0.16484 0.50000 1.00000
Si16 Si 0.83115 0.16885 0.00000 1.00000
Si17 Si 0.16876 0.83124 0.50000 1.00000
Si18 Si 0.16872 0.83128 0.00000 1.00000
O1 O 0.33229 0.80098 0.66254 1.00000
O2 O 0.19901 0.66771 0.33746 1.00000
O3 O 0.32706 0.79739 0.83580 1.00000
O4 O 0.20261 0.67294 0.16420 1.00000
O5 O 0.66865 0.19853 0.33502 1.00000
O6 O 0.80147 0.33135 0.66498 1.00000
O7 O 0.67275 0.20321 0.16401 1.00000
O8 O 0.79679 0.32725 0.83599 1.00000
O9 O 0.89430 0.01176 0.74963 1.00000
O10 O 0.98824 0.10570 0.25037 1.00000
O11 O 0.11071 0.99406 0.25152 1.00000
O12 O 0.00594 0.88929 0.74848 1.00000
O13 O 0.11336 0.36630 0.53151 1.00000
O14 O 0.63370 0.88664 0.46849 1.00000
O15 O 0.09934 0.36008 0.96333 1.00000
O16 O 0.63992 0.90066 0.03667 1.00000
O17 O 0.90110 0.64051 0.46333 1.00000
O18 O 0.35949 0.09890 0.53667 1.00000
O19 O 0.90048 0.64009 0.03661 1.00000
O20 O 0.35991 0.09952 0.96339 1.00000
O21 O 0.77862 0.08728 0.68100 1.00000
O22 O 0.91272 0.22138 0.31900 1.00000
O23 O 0.77117 0.08015 0.81947 1.00000
O24 O 0.91985 0.22883 0.18053 1.00000
O25 O 0.22448 0.91482 0.31946 1.00000
O26 O 0.08518 0.77552 0.68054 1.00000
O27 O 0.22992 0.92185 0.18069 1.00000
O28 O 0.07815 0.77008 0.81931 1.00000
O29 O 0.57158 0.57557 0.68127 1.00000
O30 O 0.42443 0.42842 0.31873 1.00000
O31 O 0.57359 0.57411 0.81588 1.00000
O32 O 0.42589 0.42641 0.18412 1.00000
O33 O 0.03162 0.03395 0.61326 1.00000
O34 O 0.96605 0.96838 0.38674 1.00000
O35 O 0.03536 0.03521 0.88438 1.00000
O36 O 0.96479 0.96464 0.11562 1.00000
O37 O 0.67945 0.09007 0.56061 1.00000
O38 O 0.90993 0.32055 0.43939 1.00000
O39 O 0.65798 0.07156 0.94011 1.00000
O40 O 0.92844 0.34202 0.05989 1.00000
O41 O 0.34172 0.92819 0.44018 1.00000
O42 O 0.07181 0.65828 0.55982 1.00000
O43 O 0.34123 0.92804 0.05998 1.00000
O44 O 0.07196 0.65877 0.94002 1.00000
O45 O 0.53579 0.65072 0.56689 1.00000
O46 O 0.34928 0.46421 0.43311 1.00000
O47 O 0.54096 0.65563 0.92745 1.00000
O48 O 0.34437 0.45904 0.07255 1.00000
O49 O 0.45805 0.34324 0.42776 1.00000
O50 O 0.65676 0.54195 0.57224 1.00000
O51 O 0.45966 0.34532 0.07267 1.00000
O52 O 0.65468 0.54034 0.92733 1.00000
O53 O 0.39584 0.61612 0.74864 1.00000
O54 O 0.38388 0.60416 0.25136 1.00000
O55 O 0.60615 0.38740 0.25129 1.00000
O56 O 0.61260 0.39385 0.74871 1.00000
