ScB5O9
Alexandria ALEXAlex-ID: agm024392213 · Space group: P2_1/c (#14)
Basic Information
Formula
ScB5O9
Alex-ID
agm024392213
Elements
3
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
594.64
ų
Cell a
6.5307
Å
Cell b
11.0982
Å
Cell c
8.6589
Å
α angle
90.00
°
β angle
108.65
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ScB5O9
Sc
4.00 · 6.7%
B
20.00 · 33.3%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0410
eV/atom
Formation energy
-2.9749
eV/atom
Corrected total energy
-515.8622
eV
Raw total energy
-490.5797
eV
Electronic Structure
Indirect band gap
4.2639
eV
Direct band gap
4.2694
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB5C9_10_spg14
Decomposition
Sc3B5O12 B2O3
Computed at
2025-01-30 20:05:30
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: agm024392213).
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 agm024392213
data_agm024392213
_cell_length_a 6.53071
_cell_length_b 11.09816
_cell_length_c 8.65891
_cell_angle_alpha 90.00000
_cell_angle_beta 108.64732
_cell_angle_gamma 90.00000
_cell_volume 594.64287
_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
Sc1 Sc 0.75547 0.87903 0.42585 1.00000
Sc2 Sc 0.75547 0.62097 0.92585 1.00000
Sc3 Sc 0.24453 0.37903 0.07415 1.00000
Sc4 Sc 0.24453 0.12097 0.57415 1.00000
B1 B 0.65801 0.13881 0.39692 1.00000
B2 B 0.69060 0.53503 0.26063 1.00000
B3 B 0.69080 0.24012 0.15673 1.00000
B4 B 0.65801 0.36119 0.89692 1.00000
B5 B 0.69060 0.96497 0.76063 1.00000
B6 B 0.80568 0.90088 0.04755 1.00000
B7 B 0.69080 0.25988 0.65673 1.00000
B8 B 0.92873 0.06928 0.26619 1.00000
B9 B 0.80568 0.59912 0.54755 1.00000
B10 B 0.07127 0.56928 0.23381 1.00000
B11 B 0.92873 0.43072 0.76619 1.00000
B12 B 0.19432 0.40088 0.45245 1.00000
B13 B 0.07127 0.93072 0.73381 1.00000
B14 B 0.30920 0.74012 0.34327 1.00000
B15 B 0.19432 0.09912 0.95245 1.00000
B16 B 0.30940 0.03503 0.23937 1.00000
B17 B 0.34199 0.63881 0.10308 1.00000
B18 B 0.30920 0.75988 0.84327 1.00000
B19 B 0.30940 0.46497 0.73937 1.00000
B20 B 0.34199 0.86119 0.60308 1.00000
O1 O 0.52708 0.02657 0.32770 1.00000
O2 O 0.59649 0.23656 0.27867 1.00000
O3 O 0.76009 0.51374 0.42406 1.00000
O4 O 0.61054 0.33080 0.04486 1.00000
O5 O 0.52708 0.47343 0.82770 1.00000
O6 O 0.59649 0.26344 0.77867 1.00000
O7 O 0.79851 0.78314 0.01124 1.00000
O8 O 0.82856 0.56420 0.17538 1.00000
O9 O 0.76009 0.98626 0.92406 1.00000
O10 O 0.88127 0.09135 0.42210 1.00000
O11 O 0.61054 0.16920 0.54486 1.00000
O12 O 0.85058 0.94278 0.20926 1.00000
O13 O 0.84786 0.16237 0.14902 1.00000
O14 O 0.79851 0.71686 0.51124 1.00000
O15 O 0.82856 0.93580 0.67538 1.00000
O16 O 0.88127 0.40865 0.92210 1.00000
O17 O 0.15214 0.66237 0.35098 1.00000
O18 O 0.14942 0.44278 0.29074 1.00000
O19 O 0.85058 0.55722 0.70926 1.00000
O20 O 0.84786 0.33763 0.64902 1.00000
O21 O 0.11873 0.59135 0.07790 1.00000
O22 O 0.17144 0.06420 0.32462 1.00000
O23 O 0.20149 0.28314 0.48876 1.00000
O24 O 0.15214 0.83763 0.85098 1.00000
O25 O 0.14942 0.05722 0.79074 1.00000
O26 O 0.38946 0.83080 0.45514 1.00000
O27 O 0.11873 0.90865 0.57790 1.00000
O28 O 0.23991 0.01374 0.07594 1.00000
O29 O 0.17144 0.43580 0.82462 1.00000
O30 O 0.20149 0.21686 0.98876 1.00000
O31 O 0.40351 0.73656 0.22133 1.00000
O32 O 0.47292 0.52657 0.17230 1.00000
O33 O 0.38946 0.66920 0.95514 1.00000
O34 O 0.23991 0.48626 0.57594 1.00000
O35 O 0.40351 0.76344 0.72133 1.00000
O36 O 0.47292 0.97343 0.67230 1.00000
