CoB10(H13O4)2
Alexandria ALEXAlex-ID: agm005286536 · Space group: C2/c (#15)
Basic Information
Formula
CoB10(H13O4)2
Alex-ID
agm005286536
Elements
4
Sites
90
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
756.86
ų
Cell a
6.5059
Å
Cell b
7.0881
Å
Cell c
18.8233
Å
α angle
81.15
°
β angle
80.05
°
γ angle
62.68
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CoB10(H13O4)2
Co
2.00 · 2.2%
B
20.00 · 22.2%
H
52.00 · 57.8%
O
16.00 · 17.8%
Energy & Stability
Energy above hull
0.1319
eV/atom
Formation energy
-0.7823
eV/atom
Corrected total energy
-466.0028
eV
Raw total energy
-451.0181
eV
Electronic Structure
Indirect band gap
2.7079
eV
Direct band gap
2.7089
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9269
μB
Additional Information
Prototype ID
AB8C10D26_0_spg15
Decomposition
BH9 B2H5 CoB B2O3
Computed at
2024-10-19 12:34:20
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: agm005286536).
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 agm005286536
data_agm005286536
_cell_length_a 6.50593
_cell_length_b 7.08809
_cell_length_c 18.82332
_cell_angle_alpha 81.15006
_cell_angle_beta 80.04843
_cell_angle_gamma 62.68165
_cell_volume 756.85506
_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
Co1 Co 0.00000 0.00000 0.50000 1.00000
Co2 Co 0.50000 0.50000 0.00000 1.00000
B1 B 0.31196 0.37927 0.65641 1.00000
B2 B 0.34764 0.12073 0.84359 1.00000
B3 B 0.68804 0.62073 0.34359 1.00000
B4 B 0.65236 0.87927 0.15641 1.00000
B5 B 0.09756 0.37437 0.72182 1.00000
B6 B 0.19376 0.12563 0.77818 1.00000
B7 B 0.90244 0.62563 0.27818 1.00000
B8 B 0.80624 0.87437 0.22182 1.00000
B9 B 0.30123 0.47547 0.73515 1.00000
B10 B 0.51186 0.02453 0.76485 1.00000
B11 B 0.69877 0.52453 0.26485 1.00000
B12 B 0.48814 0.97547 0.23515 1.00000
B13 B 0.54656 0.23072 0.70244 1.00000
B14 B 0.47973 0.26928 0.79756 1.00000
B15 B 0.45344 0.76928 0.29756 1.00000
B16 B 0.52027 0.73072 0.20244 1.00000
B17 B 0.16320 0.36883 0.81112 1.00000
B18 B 0.34315 0.13117 0.68888 1.00000
B19 B 0.83680 0.63117 0.18888 1.00000
B20 B 0.65685 0.86883 0.31112 1.00000
H1 H 0.35189 0.25555 0.94723 1.00000
H2 H 0.55466 0.24445 0.55277 1.00000
H3 H 0.64811 0.74445 0.05277 1.00000
H4 H 0.44534 0.75555 0.44723 1.00000
H5 H 0.25826 0.24548 0.03083 1.00000
H6 H 0.53457 0.25452 0.46917 1.00000
H7 H 0.74174 0.75452 0.96917 1.00000
H8 H 0.46543 0.74548 0.53083 1.00000
H9 H 0.13533 0.18129 0.58908 1.00000
H10 H 0.90570 0.31871 0.91092 1.00000
H11 H 0.86467 0.81871 0.41092 1.00000
H12 H 0.09430 0.68129 0.08908 1.00000
H13 H 0.90211 0.36554 0.56199 1.00000
H14 H 0.82964 0.13446 0.93801 1.00000
H15 H 0.09789 0.63446 0.43801 1.00000
H16 H 0.17036 0.86554 0.06199 1.00000
H17 H 0.05838 0.71615 0.62620 1.00000
H18 H 0.40073 0.78385 0.87380 1.00000
H19 H 0.94162 0.28385 0.37380 1.00000
H20 H 0.59927 0.21615 0.12620 1.00000
H21 H 0.85100 0.94204 0.64316 1.00000
H22 H 0.43620 0.55796 0.85684 1.00000
H23 H 0.14900 0.05796 0.35684 1.00000
H24 H 0.56380 0.44204 0.14316 1.00000
H25 H 0.04894 0.79338 0.90618 1.00000
H26 H 0.74850 0.70662 0.59382 1.00000
H27 H 0.95106 0.20662 0.09382 1.00000
H28 H 0.25150 0.29338 0.40618 1.00000
H29 H 0.82599 0.91524 0.86493 1.00000
H30 H 0.60616 0.58476 0.63507 1.00000
H31 H 0.17401 0.08476 0.13507 1.00000
H32 H 0.39384 0.41524 0.36493 1.00000
H33 H 0.30075 0.46253 0.59560 1.00000
H34 H 0.35889 0.03747 0.90440 1.00000
H35 H 0.69925 0.53747 0.40440 1.00000
H36 H 0.64111 0.96253 0.09560 1.00000
H37 H 0.89745 0.46399 0.71084 1.00000
H38 H 0.07228 0.03601 0.78916 1.00000
H39 H 0.10255 0.53601 0.28916 1.00000
H40 H 0.92772 0.96399 0.21084 1.00000
H41 H 0.28098 0.65298 0.73534 1.00000
H42 H 0.66929 0.84702 0.76466 1.00000
H43 H 0.71902 0.34702 0.26466 1.00000
H44 H 0.33071 0.15298 0.23534 1.00000
H45 H 0.74001 0.19761 0.67455 1.00000
H46 H 0.61216 0.30239 0.82545 1.00000
H47 H 0.25999 0.80239 0.32545 1.00000
H48 H 0.38784 0.69761 0.17455 1.00000
H49 H 0.01426 0.49345 0.85122 1.00000
H50 H 0.35894 0.00655 0.64878 1.00000
H51 H 0.98574 0.50655 0.14878 1.00000
H52 H 0.64106 0.99345 0.35122 1.00000
O1 O 0.34265 0.30953 0.99326 1.00000
O2 O 0.64544 0.19047 0.50674 1.00000
O3 O 0.65735 0.69047 0.00674 1.00000
O4 O 0.35456 0.80953 0.49326 1.00000
O5 O 0.03548 0.22634 0.55005 1.00000
O6 O 0.81188 0.27366 0.94995 1.00000
O7 O 0.96452 0.77366 0.44995 1.00000
O8 O 0.18812 0.72634 0.05005 1.00000
O9 O 0.93036 0.84265 0.60493 1.00000
O10 O 0.37795 0.65735 0.89507 1.00000
O11 O 0.06964 0.15735 0.39507 1.00000
O12 O 0.62205 0.34265 0.10493 1.00000
O13 O 0.87791 0.88259 0.91311 1.00000
O14 O 0.67362 0.61741 0.58689 1.00000
O15 O 0.12209 0.11741 0.08689 1.00000
O16 O 0.32638 0.38259 0.41311 1.00000
