B84O11
Alexandria ALEXAlex-ID: agm005223605 · Space group: P1 (#1)
Basic Information
Formula
B84O11
Alex-ID
agm005223605
Elements
2
Sites
95
Space group
P1 (#1)
Crystal system
triclinic
Volume
790.46
ų
Cell a
11.9669
Å
Cell b
9.1058
Å
Cell c
7.7556
Å
α angle
109.90
°
β angle
95.63
°
γ angle
86.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
B84O11
B
84.00 · 88.4%
O
11.00 · 11.6%
Energy & Stability
Energy above hull
0.5853
eV/atom
Formation energy
-0.0683
eV/atom
Corrected total energy
-621.9328
eV
Raw total energy
-614.2076
eV
Electronic Structure
Indirect band gap
0.2568
eV
Direct band gap
0.2596
eV
DOS at Fermi level
4.1750
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A11B84_1_spg1
Decomposition
B6O B
Computed at
2024-10-20 14:32:35
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: agm005223605).
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 agm005223605
data_agm005223605
_cell_length_a 11.96688
_cell_length_b 9.10583
_cell_length_c 7.75565
_cell_angle_alpha 109.90198
_cell_angle_beta 95.63194
_cell_angle_gamma 86.49088
_cell_volume 790.46143
_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
B1 B 0.76242 0.91504 0.11563 1.00000
B2 B 0.70421 0.95333 0.51923 1.00000
B3 B 0.50990 0.91416 0.76736 1.00000
B4 B 0.93350 0.06888 0.48159 1.00000
B5 B 0.88197 0.92709 0.27349 1.00000
B6 B 0.77174 0.83075 0.31807 1.00000
B7 B 0.07860 0.00148 0.32636 1.00000
B8 B 0.62412 0.86394 0.61741 1.00000
B9 B 0.13559 0.84497 0.62352 1.00000
B10 B 0.77572 0.51195 0.78951 1.00000
B11 B 0.34250 0.19790 0.60615 1.00000
B12 B 0.97737 0.77536 0.92137 1.00000
B13 B 0.51736 0.83391 0.95515 1.00000
B14 B 0.32564 0.62525 0.27576 1.00000
B15 B 0.84995 0.54176 0.60788 1.00000
B16 B 0.89639 0.95759 0.05565 1.00000
B17 B 0.54343 0.71698 0.39708 1.00000
B18 B 0.20537 0.64716 0.82931 1.00000
B19 B 0.25197 0.65995 0.06795 1.00000
B20 B 0.72459 0.71663 0.91486 1.00000
B21 B 0.62975 0.55133 0.33183 1.00000
B22 B 0.94705 0.21946 0.85995 1.00000
B23 B 0.57254 0.98683 0.18073 1.00000
B24 B 0.62149 0.77204 0.77552 1.00000
B25 B 0.13826 0.82334 0.17107 1.00000
B26 B 0.40143 0.86770 0.57123 1.00000
B27 B 0.92572 0.71585 0.68516 1.00000
B28 B 0.86188 0.66213 0.84295 1.00000
B29 B 0.26251 0.91879 0.62932 1.00000
B30 B 0.22048 0.82489 0.99598 1.00000
B31 B 0.76018 0.60999 0.24471 1.00000
B32 B 0.35435 0.49827 0.05367 1.00000
B33 B 0.61309 0.85411 0.30357 1.00000
B34 B 0.10319 0.78196 0.81904 1.00000
B35 B 0.18189 0.67985 0.26706 1.00000
B36 B 0.64627 0.54070 0.67210 1.00000
B37 B 0.45228 0.41323 0.90095 1.00000
B38 B 0.14168 0.64300 0.62323 1.00000
B39 B 0.58538 0.36358 0.87544 1.00000
B40 B 0.30005 0.34009 0.50639 1.00000
B41 B 0.83834 0.36719 0.39377 1.00000
B42 B 0.24852 0.49841 0.65534 1.00000
B43 B 0.16651 0.87426 0.41930 1.00000
B44 B 0.63644 0.67042 0.55472 1.00000
B45 B 0.75601 0.56859 0.44555 1.00000
B46 B 0.59261 0.65212 0.18531 1.00000
B47 B 0.49640 0.58923 0.01244 1.00000
B48 B 0.97217 0.44044 0.51191 1.00000
B49 B 0.35071 0.25848 0.28438 1.00000
B50 B 0.97979 0.23789 0.65947 1.00000
B51 B 0.96056 0.37198 0.27588 1.00000
B52 B 0.45964 0.06527 0.55405 1.00000
B53 B 0.71496 0.35103 0.02294 1.00000
B54 B 0.71412 0.39570 0.25189 1.00000
B55 B 0.23444 0.48021 0.88623 1.00000
B56 B 0.05632 0.22452 0.18103 1.00000
B57 B 0.57639 0.06372 0.43667 1.00000
B58 B 0.71034 0.15385 0.54386 1.00000
B59 B 0.13777 0.32827 0.08359 1.00000
B60 B 0.36589 0.95697 0.81931 1.00000
B61 B 0.71615 0.32360 0.78781 1.00000
B62 B 0.99303 0.84898 0.14920 1.00000
B63 B 0.31961 0.08290 0.15378 1.00000
B64 B 0.27431 0.26915 0.09414 1.00000
B65 B 0.84103 0.42945 0.16039 1.00000
B66 B 0.83457 0.33134 0.91436 1.00000
B67 B 0.34791 0.38744 0.73237 1.00000
B68 B 0.06954 0.54299 0.42176 1.00000
B69 B 0.59768 0.28149 0.62694 1.00000
B70 B 0.48156 0.23850 0.74056 1.00000
B71 B 0.06689 0.15233 0.94228 1.00000
B72 B 0.47505 0.11167 0.87118 1.00000
B73 B 0.70250 0.72760 0.12674 1.00000
B74 B 0.95253 0.11157 0.01834 1.00000
B75 B 0.32169 0.43130 0.23432 1.00000
B76 B 0.82273 0.19842 0.45032 1.00000
B77 B 0.25471 0.14345 0.36047 1.00000
B78 B 0.86034 0.91989 0.51274 1.00000
B79 B 0.14000 0.04293 0.74807 1.00000
B80 B 0.28932 0.11110 0.75277 1.00000
B81 B 0.06301 0.00015 0.54593 1.00000
B82 B 0.31092 0.01620 0.50047 1.00000
B83 B 0.47421 0.13164 0.18844 1.00000
B84 B 0.19251 0.21905 0.88631 1.00000
O1 O 0.12524 0.14189 0.31086 1.00000
O2 O 0.46042 0.70431 0.93462 1.00000
O3 O 0.30844 0.94409 0.99014 1.00000
O4 O 0.09699 0.57119 0.27077 1.00000
O5 O 0.57459 0.42152 0.58116 1.00000
O6 O 0.67722 0.02615 0.12588 1.00000
O7 O 0.41909 0.72310 0.41720 1.00000
O8 O 0.14643 0.38271 0.90831 1.00000
O9 O 0.02468 0.35523 0.62081 1.00000
O10 O 0.50120 0.19475 0.05858 1.00000
O11 O 0.91062 0.82536 0.60667 1.00000
