NaB5(H2O5)2
Alexandria ALEXAlex-ID: agm003280409 · Space group: P2_1/c (#14)
Basic Information
Formula
NaB5(H2O5)2
Alex-ID
agm003280409
Elements
4
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
904.33
ų
Cell a
8.1241
Å
Cell b
8.7038
Å
Cell c
13.2832
Å
α angle
105.67
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaB5(H2O5)2
Na
4.00 · 5.0%
B
20.00 · 25.0%
H
16.00 · 20.0%
O
40.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.4002
eV/atom
Corrected total energy
-581.0061
eV
Raw total energy
-552.9145
eV
Electronic Structure
Indirect band gap
5.5916
eV
Direct band gap
5.5916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C5D10_7_spg14
Decomposition
NaB5(H2O5)2
Computed at
2022-05-14 10:32:38.019454
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: agm003280409).
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 agm003280409
data_agm003280409
_cell_length_a 8.12413
_cell_length_b 8.70378
_cell_length_c 13.28315
_cell_angle_alpha 105.67390
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 904.33475
_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
Na1 Na 0.73616 0.08182 0.73983 1.00000
Na2 Na 0.23616 0.91818 0.76017 1.00000
Na3 Na 0.26384 0.91818 0.26017 1.00000
Na4 Na 0.76384 0.08182 0.23983 1.00000
B1 B 0.09543 0.28618 0.81261 1.00000
B2 B 0.59543 0.71382 0.68739 1.00000
B3 B 0.90457 0.71382 0.18739 1.00000
B4 B 0.40457 0.28618 0.31261 1.00000
B5 B 0.31793 0.45675 0.89663 1.00000
B6 B 0.81793 0.54325 0.60337 1.00000
B7 B 0.68207 0.54325 0.10337 1.00000
B8 B 0.18207 0.45675 0.39663 1.00000
B9 B 0.22097 0.23717 0.96920 1.00000
B10 B 0.72097 0.76283 0.53080 1.00000
B11 B 0.77903 0.76283 0.03080 1.00000
B12 B 0.27903 0.23717 0.46920 1.00000
B13 B 0.06232 0.22768 0.12663 1.00000
B14 B 0.56232 0.77232 0.37337 1.00000
B15 B 0.93768 0.77232 0.87337 1.00000
B16 B 0.43768 0.22768 0.62663 1.00000
B17 B 0.28388 0.04136 0.07169 1.00000
B18 B 0.78388 0.95864 0.42830 1.00000
B19 B 0.71612 0.95864 0.92831 1.00000
B20 B 0.21612 0.04136 0.57169 1.00000
H1 H 0.88793 0.38010 0.19107 1.00000
H2 H 0.38793 0.61990 0.30893 1.00000
H3 H 0.11207 0.61990 0.80893 1.00000
H4 H 0.61207 0.38010 0.69107 1.00000
H5 H 0.48361 0.90326 0.05922 1.00000
H6 H 0.98361 0.09674 0.44078 1.00000
H7 H 0.51639 0.09674 0.94078 1.00000
H8 H 0.01639 0.90326 0.55922 1.00000
H9 H 0.95282 0.32515 0.69689 1.00000
H10 H 0.45282 0.67485 0.80311 1.00000
H11 H 0.04718 0.67485 0.30311 1.00000
H12 H 0.54718 0.32515 0.19689 1.00000
H13 H 0.51147 0.59927 0.94834 1.00000
H14 H 0.01147 0.40073 0.55166 1.00000
H15 H 0.48853 0.40073 0.05166 1.00000
H16 H 0.98853 0.59927 0.44834 1.00000
O1 O 0.18618 0.42812 0.82596 1.00000
O2 O 0.68618 0.57188 0.67404 1.00000
O3 O 0.81382 0.57188 0.17404 1.00000
O4 O 0.31382 0.42812 0.32596 1.00000
O5 O 0.34046 0.36562 0.96465 1.00000
O6 O 0.84046 0.63438 0.53535 1.00000
O7 O 0.65954 0.63438 0.03535 1.00000
O8 O 0.15954 0.36562 0.46465 1.00000
O9 O 0.13695 0.17936 0.86717 1.00000
O10 O 0.63695 0.82064 0.63283 1.00000
O11 O 0.86305 0.82064 0.13283 1.00000
O12 O 0.36305 0.17936 0.36717 1.00000
O13 O 0.31830 0.10319 0.98920 1.00000
O14 O 0.81830 0.89681 0.51080 1.00000
O15 O 0.68170 0.89681 0.01080 1.00000
O16 O 0.18170 0.10319 0.48920 1.00000
O17 O 0.10029 0.29990 0.05142 1.00000
O18 O 0.60029 0.70010 0.44858 1.00000
O19 O 0.89971 0.70010 0.94858 1.00000
O20 O 0.39971 0.29990 0.55142 1.00000
O21 O 0.15116 0.09557 0.13834 1.00000
O22 O 0.65116 0.90443 0.36166 1.00000
O23 O 0.84884 0.90443 0.86166 1.00000
O24 O 0.34884 0.09557 0.63834 1.00000
O25 O 0.93506 0.27796 0.19661 1.00000
O26 O 0.43506 0.72204 0.30339 1.00000
O27 O 0.06494 0.72204 0.80339 1.00000
O28 O 0.56494 0.27796 0.69661 1.00000
O29 O 0.37597 0.92478 0.09609 1.00000
O30 O 0.87597 0.07522 0.40391 1.00000
O31 O 0.62403 0.07522 0.90391 1.00000
O32 O 0.12403 0.92478 0.59609 1.00000
O33 O 0.96831 0.25141 0.74241 1.00000
O34 O 0.46831 0.74859 0.75759 1.00000
O35 O 0.03169 0.74859 0.25759 1.00000
O36 O 0.53169 0.25141 0.24241 1.00000
O37 O 0.42104 0.58027 0.89448 1.00000
O38 O 0.92104 0.41973 0.60552 1.00000
O39 O 0.57896 0.41973 0.10552 1.00000
O40 O 0.07896 0.58027 0.39448 1.00000
