NiB6(H3O4)4
Alexandria ALEXAlex-ID: agm006733992 · Space group: P2_1/c (#14)
Basic Information
Formula
NiB6(H3O4)4
Alex-ID
agm006733992
Elements
4
Sites
140
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,275.58
ų
Cell a
10.4645
Å
Cell b
10.7770
Å
Cell c
11.3563
Å
α angle
84.86
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiB6(H3O4)4
Ni
4.00 · 2.9%
B
24.00 · 17.1%
H
48.00 · 34.3%
O
64.00 · 45.7%
Energy & Stability
Energy above hull
0.0080
eV/atom
Formation energy
-1.9900
eV/atom
Corrected total energy
-934.8221
eV
Raw total energy
-881.2195
eV
Electronic Structure
Indirect band gap
4.7803
eV
Direct band gap
4.7803
eV
DOS at Fermi level
0.0000
Total magnetisation
8.2916
μB
Additional Information
Prototype ID
AB6C12D16_0_spg14
Decomposition
NiB12(H5O12)2 Ni3(BO3)2 B(HO)3
Computed at
2024-11-15 06:43:43.317361
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: agm006733992).
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 agm006733992
data_agm006733992
_cell_length_a 10.46454
_cell_length_b 10.77702
_cell_length_c 11.35625
_cell_angle_alpha 84.86475
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1275.57801
_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
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
Ni2 Ni 0.50000 0.50000 0.00000 1.00000
Ni3 Ni 0.00000 0.00000 0.00000 1.00000
Ni4 Ni 0.50000 0.00000 0.50000 1.00000
B1 B 0.89851 0.58883 0.24406 1.00000
B2 B 0.39851 0.41117 0.25594 1.00000
B3 B 0.10149 0.41117 0.75594 1.00000
B4 B 0.60149 0.58883 0.74406 1.00000
B5 B 0.89259 0.75342 0.39888 1.00000
B6 B 0.39259 0.24658 0.10112 1.00000
B7 B 0.10741 0.24658 0.60112 1.00000
B8 B 0.60741 0.75342 0.89888 1.00000
B9 B 0.11163 0.69334 0.30671 1.00000
B10 B 0.61163 0.30666 0.19329 1.00000
B11 B 0.88837 0.30666 0.69329 1.00000
B12 B 0.38837 0.69334 0.80671 1.00000
B13 B 0.09179 0.59743 0.11649 1.00000
B14 B 0.59179 0.40257 0.38351 1.00000
B15 B 0.90821 0.40257 0.88351 1.00000
B16 B 0.40821 0.59743 0.61649 1.00000
B17 B 0.08412 0.89773 0.38607 1.00000
B18 B 0.58412 0.10227 0.11393 1.00000
B19 B 0.91588 0.10227 0.61393 1.00000
B20 B 0.41588 0.89773 0.88607 1.00000
B21 B 0.70028 0.70323 0.28761 1.00000
B22 B 0.20028 0.29677 0.21239 1.00000
B23 B 0.29972 0.29677 0.71239 1.00000
B24 B 0.79972 0.70323 0.78761 1.00000
H1 H 0.83542 0.42605 0.33055 1.00000
H2 H 0.33542 0.57395 0.16945 1.00000
H3 H 0.16458 0.57395 0.66945 1.00000
H4 H 0.66458 0.42605 0.83055 1.00000
H5 H 0.22144 0.60060 0.44684 1.00000
H6 H 0.72144 0.39940 0.05316 1.00000
H7 H 0.77856 0.39940 0.55316 1.00000
H8 H 0.27856 0.60060 0.94684 1.00000
H9 H 0.81595 0.65593 0.55062 1.00000
H10 H 0.31595 0.34407 0.94938 1.00000
H11 H 0.18405 0.34407 0.44938 1.00000
H12 H 0.68405 0.65593 0.05062 1.00000
H13 H 0.52662 0.65181 0.23311 1.00000
H14 H 0.02662 0.34819 0.26689 1.00000
H15 H 0.47338 0.34819 0.76689 1.00000
H16 H 0.97338 0.65181 0.73311 1.00000
H17 H 0.10204 0.50847 0.96449 1.00000
H18 H 0.60204 0.49153 0.53551 1.00000
H19 H 0.89796 0.49153 0.03551 1.00000
H20 H 0.39796 0.50847 0.46449 1.00000
H21 H 0.09496 0.05748 0.46676 1.00000
H22 H 0.59496 0.94252 0.03324 1.00000
H23 H 0.90504 0.94252 0.53324 1.00000
H24 H 0.40504 0.05748 0.96676 1.00000
H25 H 0.83404 0.07578 0.81787 1.00000
H26 H 0.33404 0.92422 0.68213 1.00000
H27 H 0.16596 0.92422 0.18213 1.00000
H28 H 0.66596 0.07578 0.31787 1.00000
H29 H 0.80444 0.93436 0.86910 1.00000
H30 H 0.30444 0.06564 0.63090 1.00000
H31 H 0.19556 0.06564 0.13090 1.00000
H32 H 0.69556 0.93436 0.36910 1.00000
H33 H 0.97975 0.20308 0.12733 1.00000
H34 H 0.47975 0.79692 0.37267 1.00000
H35 H 0.02025 0.79692 0.87267 1.00000
H36 H 0.52025 0.20308 0.62733 1.00000
H37 H 0.83987 0.15651 0.10303 1.00000
H38 H 0.33987 0.84349 0.39697 1.00000
H39 H 0.16013 0.84349 0.89697 1.00000
H40 H 0.66013 0.15651 0.60303 1.00000
H41 H 0.20950 0.07396 0.88805 1.00000
H42 H 0.70950 0.92604 0.61195 1.00000
H43 H 0.79050 0.92604 0.11195 1.00000
H44 H 0.29050 0.07396 0.38805 1.00000
H45 H 0.09944 0.16202 0.82593 1.00000
H46 H 0.59944 0.83798 0.67407 1.00000
H47 H 0.90056 0.83798 0.17407 1.00000
H48 H 0.40056 0.16202 0.32593 1.00000
O1 O 0.91574 0.47405 0.32711 1.00000
O2 O 0.41574 0.52595 0.17289 1.00000
O3 O 0.08426 0.52595 0.67289 1.00000
O4 O 0.58426 0.47405 0.82711 1.00000
O5 O 0.13432 0.60759 0.41069 1.00000
O6 O 0.63432 0.39241 0.08931 1.00000
O7 O 0.86568 0.39241 0.58931 1.00000
O8 O 0.36568 0.60759 0.91069 1.00000
O9 O 0.89252 0.66016 0.50119 1.00000
O10 O 0.39252 0.33984 0.99881 1.00000
O11 O 0.10748 0.33984 0.49881 1.00000
O12 O 0.60748 0.66016 0.00119 1.00000
O13 O 0.56908 0.71342 0.27947 1.00000
O14 O 0.06908 0.28658 0.22053 1.00000
O15 O 0.43092 0.28658 0.72053 1.00000
O16 O 0.93092 0.71342 0.77947 1.00000
O17 O 0.15267 0.55815 0.01900 1.00000
O18 O 0.65267 0.44185 0.48100 1.00000
O19 O 0.84733 0.44185 0.98100 1.00000
O20 O 0.34733 0.55815 0.51900 1.00000
O21 O 0.13915 0.00922 0.40733 1.00000
O22 O 0.63915 0.99078 0.09267 1.00000
O23 O 0.86085 0.99078 0.59267 1.00000
O24 O 0.36085 0.00922 0.90733 1.00000
O25 O 0.96414 0.69816 0.29740 1.00000
O26 O 0.46414 0.30184 0.20260 1.00000
O27 O 0.03586 0.30184 0.70260 1.00000
O28 O 0.53586 0.69816 0.79740 1.00000
O29 O 0.96284 0.57388 0.13192 1.00000
O30 O 0.46284 0.42612 0.36808 1.00000
O31 O 0.03716 0.42612 0.86808 1.00000
O32 O 0.53716 0.57388 0.63192 1.00000
O33 O 0.76473 0.61929 0.22549 1.00000
O34 O 0.26473 0.38071 0.27451 1.00000
O35 O 0.23527 0.38071 0.77451 1.00000
O36 O 0.73527 0.61929 0.72549 1.00000
O37 O 0.76275 0.78318 0.35736 1.00000
O38 O 0.26275 0.21682 0.14264 1.00000
O39 O 0.23725 0.21682 0.64264 1.00000
O40 O 0.73725 0.78318 0.85736 1.00000
O41 O 0.96195 0.86697 0.42370 1.00000
O42 O 0.46195 0.13303 0.07630 1.00000
O43 O 0.03805 0.13303 0.57630 1.00000
O44 O 0.53805 0.86697 0.92370 1.00000
O45 O 0.15674 0.82063 0.32170 1.00000
O46 O 0.65674 0.17937 0.17830 1.00000
O47 O 0.84326 0.17937 0.67830 1.00000
O48 O 0.34326 0.82063 0.82170 1.00000
O49 O 0.16360 0.65405 0.19698 1.00000
O50 O 0.66360 0.34595 0.30302 1.00000
O51 O 0.83640 0.34595 0.80302 1.00000
O52 O 0.33640 0.65405 0.69698 1.00000
O53 O 0.84460 0.01392 0.88642 1.00000
O54 O 0.34460 0.98608 0.61358 1.00000
O55 O 0.15540 0.98608 0.11358 1.00000
O56 O 0.65540 0.01392 0.38642 1.00000
O57 O 0.12446 0.11277 0.89857 1.00000
O58 O 0.62446 0.88723 0.60143 1.00000
O59 O 0.87554 0.88723 0.10143 1.00000
O60 O 0.37554 0.11277 0.39857 1.00000
O61 O 0.92698 0.15889 0.07132 1.00000
O62 O 0.42698 0.84111 0.42868 1.00000
O63 O 0.07302 0.84111 0.92868 1.00000
O64 O 0.57302 0.15889 0.57132 1.00000
