BeAl6O10
Alexandria ALEXAlex-ID: agm005251665 · Space group: P2_1/c (#14)
Basic Information
Formula
BeAl6O10
Alex-ID
agm005251665
Elements
3
Sites
136
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,213.04
ų
Cell a
13.9615
Å
Cell b
9.0070
Å
Cell c
9.6463
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BeAl6O10
Be
8.00 · 5.9%
Al
48.00 · 35.3%
O
80.00 · 58.8%
Energy & Stability
Energy above hull
0.0016
eV/atom
Formation energy
-3.3980
eV/atom
Corrected total energy
-1,068.3779
eV
Raw total energy
-1,012.1947
eV
Electronic Structure
Indirect band gap
5.2100
eV
Direct band gap
5.2100
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C10_13_spg14
Decomposition
BeAl2O4 Al2O3
Computed at
2023-03-17 07:05:06.754563
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: agm005251665).
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 agm005251665
data_agm005251665
_cell_length_a 13.96150
_cell_length_b 9.00703
_cell_length_c 9.64631
_cell_angle_alpha 89.97526
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1213.03867
_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
Be1 Be 0.14564 0.34405 0.12768 1.00000
Be2 Be 0.64450 0.15596 0.37436 1.00000
Be3 Be 0.14450 0.84404 0.12564 1.00000
Be4 Be 0.35550 0.84404 0.62564 1.00000
Be5 Be 0.85436 0.65595 0.87232 1.00000
Be6 Be 0.64564 0.65595 0.37232 1.00000
Be7 Be 0.85550 0.15596 0.87436 1.00000
Be8 Be 0.35436 0.34405 0.62768 1.00000
Al1 Al 0.35949 0.12262 0.45491 1.00000
Al2 Al 0.46047 0.63483 0.52991 1.00000
Al3 Al 0.04127 0.12896 0.22036 1.00000
Al4 Al 0.54256 0.36572 0.94152 1.00000
Al5 Al 0.64051 0.87738 0.54509 1.00000
Al6 Al 0.14051 0.12262 0.95491 1.00000
Al7 Al 0.25163 0.12975 0.70541 1.00000
Al8 Al 0.15525 0.35356 0.46130 1.00000
Al9 Al 0.35044 0.94132 0.95852 1.00000
Al10 Al 0.74837 0.87025 0.29459 1.00000
Al11 Al 0.85044 0.05868 0.54148 1.00000
Al12 Al 0.35096 0.44329 0.29496 1.00000
Al13 Al 0.85949 0.87738 0.04509 1.00000
Al14 Al 0.04192 0.14045 0.69269 1.00000
Al15 Al 0.25173 0.62966 0.54583 1.00000
Al16 Al 0.64043 0.37702 0.20505 1.00000
Al17 Al 0.14043 0.62298 0.29495 1.00000
Al18 Al 0.03953 0.63483 0.02991 1.00000
Al19 Al 0.84431 0.14554 0.20993 1.00000
Al20 Al 0.15569 0.85446 0.79007 1.00000
Al21 Al 0.54192 0.85955 0.80731 1.00000
Al22 Al 0.65525 0.64644 0.03870 1.00000
Al23 Al 0.85957 0.37702 0.70505 1.00000
Al24 Al 0.75163 0.87025 0.79459 1.00000
Al25 Al 0.74827 0.37034 0.45417 1.00000
Al26 Al 0.45808 0.14045 0.19269 1.00000
Al27 Al 0.54127 0.87104 0.27964 1.00000
Al28 Al 0.45873 0.12896 0.72036 1.00000
Al29 Al 0.14904 0.44329 0.79496 1.00000
Al30 Al 0.64956 0.05868 0.04148 1.00000
Al31 Al 0.65569 0.14554 0.70993 1.00000
Al32 Al 0.96047 0.36517 0.97009 1.00000
Al33 Al 0.95873 0.87104 0.77964 1.00000
Al34 Al 0.85096 0.55671 0.20504 1.00000
Al35 Al 0.24837 0.12975 0.20541 1.00000
Al36 Al 0.24827 0.62966 0.04583 1.00000
Al37 Al 0.34475 0.35356 0.96130 1.00000
Al38 Al 0.95808 0.85955 0.30731 1.00000
Al39 Al 0.14956 0.94132 0.45852 1.00000
Al40 Al 0.75173 0.37034 0.95417 1.00000
Al41 Al 0.04256 0.63428 0.55848 1.00000
Al42 Al 0.35957 0.62298 0.79495 1.00000
Al43 Al 0.64904 0.55671 0.70504 1.00000
Al44 Al 0.84475 0.64644 0.53870 1.00000
Al45 Al 0.45744 0.63428 0.05848 1.00000
Al46 Al 0.34431 0.85446 0.29007 1.00000
Al47 Al 0.95744 0.36572 0.44152 1.00000
Al48 Al 0.53953 0.36517 0.47009 1.00000
O1 O 0.54996 0.00826 0.13772 1.00000
O2 O 0.15107 0.25337 0.28142 1.00000
O3 O 0.24317 0.50443 0.38343 1.00000
O4 O 0.14867 0.51913 0.12875 1.00000
O5 O 0.35133 0.51913 0.62875 1.00000
O6 O 0.34893 0.25337 0.78142 1.00000
O7 O 0.74317 0.49557 0.11657 1.00000
O8 O 0.26232 0.75600 0.70564 1.00000
O9 O 0.14884 0.24159 0.78912 1.00000
O10 O 0.05386 0.75114 0.19937 1.00000
O11 O 0.85015 0.24501 0.02905 1.00000
O12 O 0.05206 0.25894 0.53923 1.00000
O13 O 0.94075 0.00038 0.14874 1.00000
O14 O 0.94794 0.74106 0.46077 1.00000
O15 O 0.64985 0.24501 0.52905 1.00000
O16 O 0.95004 0.00826 0.63772 1.00000
O17 O 0.94399 0.75137 0.94681 1.00000
O18 O 0.34438 0.00903 0.13037 1.00000
O19 O 0.05944 0.49738 0.39562 1.00000
O20 O 0.14640 0.01902 0.12314 1.00000
O21 O 0.64884 0.75841 0.71088 1.00000
O22 O 0.04996 0.99174 0.36228 1.00000
O23 O 0.15562 0.00903 0.63037 1.00000
O24 O 0.44399 0.24863 0.55319 1.00000
O25 O 0.55206 0.74106 0.96077 1.00000
O26 O 0.35015 0.75499 0.47095 1.00000
O27 O 0.44075 0.99962 0.35126 1.00000
O28 O 0.55925 0.00038 0.64874 1.00000
O29 O 0.35004 0.73977 0.96096 1.00000
O30 O 0.85004 0.26023 0.53904 1.00000
O31 O 0.85116 0.75841 0.21088 1.00000
O32 O 0.64996 0.26023 0.03904 1.00000
O33 O 0.94614 0.24886 0.80063 1.00000
O34 O 0.85133 0.48087 0.87125 1.00000
O35 O 0.44056 0.49738 0.89562 1.00000
O36 O 0.94056 0.50262 0.60438 1.00000
O37 O 0.55570 0.24471 0.79049 1.00000
O38 O 0.25683 0.50443 0.88343 1.00000
O39 O 0.55601 0.75137 0.44681 1.00000
O40 O 0.45008 0.49327 0.39221 1.00000
O41 O 0.54992 0.50673 0.60779 1.00000
O42 O 0.65107 0.74663 0.21858 1.00000
O43 O 0.26175 0.25539 0.54569 1.00000
O44 O 0.84668 0.49171 0.37910 1.00000
O45 O 0.15332 0.50829 0.62090 1.00000
O46 O 0.65562 0.99097 0.86963 1.00000
O47 O 0.76232 0.24400 0.79436 1.00000
O48 O 0.23825 0.25539 0.04569 1.00000
O49 O 0.73825 0.74461 0.45431 1.00000
O50 O 0.65332 0.49171 0.87910 1.00000
O51 O 0.55944 0.50262 0.10438 1.00000
O52 O 0.64867 0.48087 0.37125 1.00000
O53 O 0.44794 0.25894 0.03923 1.00000
O54 O 0.94430 0.24471 0.29049 1.00000
O55 O 0.76175 0.74461 0.95431 1.00000
O56 O 0.23768 0.75600 0.20564 1.00000
O57 O 0.35360 0.01902 0.62314 1.00000
O58 O 0.34668 0.50829 0.12090 1.00000
O59 O 0.84893 0.74663 0.71858 1.00000
O60 O 0.44614 0.75114 0.69937 1.00000
O61 O 0.75683 0.49557 0.61657 1.00000
O62 O 0.14985 0.75499 0.97095 1.00000
O63 O 0.74315 0.99547 0.63144 1.00000
O64 O 0.73768 0.24400 0.29436 1.00000
O65 O 0.05570 0.75529 0.70951 1.00000
O66 O 0.24315 0.00453 0.86856 1.00000
O67 O 0.44430 0.75529 0.20951 1.00000
O68 O 0.04992 0.49327 0.89221 1.00000
O69 O 0.25685 0.00453 0.36856 1.00000
O70 O 0.45004 0.99174 0.86228 1.00000
O71 O 0.84438 0.99097 0.36963 1.00000
O72 O 0.05925 0.99962 0.85126 1.00000
O73 O 0.95008 0.50673 0.10779 1.00000
O74 O 0.64640 0.98098 0.37686 1.00000
O75 O 0.14996 0.73977 0.46096 1.00000
O76 O 0.75685 0.99547 0.13144 1.00000
O77 O 0.05601 0.24863 0.05319 1.00000
O78 O 0.35116 0.24159 0.28912 1.00000
O79 O 0.85360 0.98098 0.87686 1.00000
O80 O 0.55386 0.24886 0.30063 1.00000
