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HEAS Data Platform · Materials Science Database

LiNiBP2H6O11

Alexandria ALEX

Alex-ID: agm003280656 · Space group: P6_122 (#178)

Alexandria Database API

Basic Information

Formula
LiNiBP2H6O11
Alex-ID
agm003280656
Elements
6
Sites
132
Space group
P6_122 (#178)
Crystal system
hexagonal
Volume
1,228.56
ų
Cell a
9.4470
Å
Cell b
9.4470
Å
Cell c
15.8955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiBP2H6O11
Li
6.00 · 4.5%
Ni
6.00 · 4.5%
B
6.00 · 4.5%
P
12.00 · 9.1%
H
36.00 · 27.3%
O
66.00 · 50.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-2.0367
eV/atom
Corrected total energy
-863.8804
eV
Raw total energy
-804.5452
eV

Electronic Structure

Indirect band gap
4.7718
eV
Direct band gap
4.7726
eV
DOS at Fermi level
0.0000
Total magnetisation
12.2447
μB

Additional Information

Prototype ID

ABCD2E6F11_0_spg178

Decomposition

NiPH3O5 LiNi2P4H3O14 LiNiPO4 B(HO)3 LiP(HO2)2

Computed at

2022-05-14 13:36:35.870435

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: agm003280656).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003280656
data_agm003280656
_cell_length_a     9.44704
_cell_length_b     9.44704
_cell_length_c     15.89546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1228.55606
_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
  Li1 Li 0.53302 0.76651 0.91667 1.00000
  Li2 Li 0.23349 0.46698 0.58333 1.00000
  Li3 Li 0.46698 0.23349 0.41667 1.00000
  Li4 Li 0.76651 0.53302 0.08333 1.00000
  Li5 Li 0.23349 0.76651 0.25000 1.00000
  Li6 Li 0.76651 0.23349 0.75000 1.00000
  Ni1 Ni 0.88907 0.44453 0.91667 1.00000
  Ni2 Ni 0.55547 0.11093 0.58333 1.00000
  Ni3 Ni 0.11093 0.55547 0.41667 1.00000
  Ni4 Ni 0.44453 0.88907 0.08333 1.00000
  Ni5 Ni 0.55547 0.44453 0.25000 1.00000
  Ni6 Ni 0.44453 0.55547 0.75000 1.00000
  B1 B 0.30086 0.15043 0.91667 1.00000
  B2 B 0.84957 0.69914 0.58333 1.00000
  B3 B 0.69914 0.84957 0.41667 1.00000
  B4 B 0.15043 0.30086 0.08333 1.00000
  B5 B 0.84957 0.15043 0.25000 1.00000
  B6 B 0.15043 0.84957 0.75000 1.00000
  P1 P 0.82793 0.61048 0.75260 1.00000
  P2 P 0.78255 0.17207 0.41926 1.00000
  P3 P 0.17207 0.38952 0.25260 1.00000
  P4 P 0.61048 0.82793 0.24740 1.00000
  P5 P 0.38952 0.21745 0.08593 1.00000
  P6 P 0.21745 0.82793 0.91926 1.00000
  P7 P 0.17207 0.78255 0.58074 1.00000
  P8 P 0.38952 0.17207 0.74740 1.00000
  P9 P 0.61048 0.78255 0.58593 1.00000
  P10 P 0.82793 0.21745 0.08074 1.00000
  P11 P 0.21745 0.38952 0.91407 1.00000
  P12 P 0.78255 0.61048 0.41407 1.00000
  H1 H 0.56227 0.68897 0.09815 1.00000
  H2 H 0.12670 0.43773 0.76481 1.00000
  H3 H 0.43773 0.31103 0.59815 1.00000
  H4 H 0.68897 0.56227 0.90185 1.00000
  H5 H 0.31103 0.87330 0.43148 1.00000
  H6 H 0.87330 0.56227 0.26481 1.00000
  H7 H 0.43773 0.12670 0.23519 1.00000
  H8 H 0.31103 0.43773 0.40185 1.00000
  H9 H 0.68897 0.12670 0.93148 1.00000
  H10 H 0.56227 0.87330 0.73519 1.00000
  H11 H 0.87330 0.31103 0.56852 1.00000
  H12 H 0.12670 0.68897 0.06852 1.00000
  H13 H 0.87961 0.84498 0.12573 1.00000
  H14 H 0.96537 0.12039 0.79240 1.00000
  H15 H 0.12039 0.15502 0.62573 1.00000
  H16 H 0.84498 0.87961 0.87427 1.00000
  H17 H 0.15502 0.03463 0.45906 1.00000
  H18 H 0.03463 0.87961 0.29240 1.00000
  H19 H 0.12039 0.96537 0.20760 1.00000
  H20 H 0.15502 0.12039 0.37427 1.00000
  H21 H 0.84498 0.96537 0.95906 1.00000
  H22 H 0.87961 0.03463 0.70760 1.00000
  H23 H 0.03463 0.15502 0.54094 1.00000
  H24 H 0.96537 0.84498 0.04094 1.00000
  H25 H 0.40433 0.59693 0.04264 1.00000
  H26 H 0.19260 0.59567 0.70931 1.00000
  H27 H 0.59567 0.40307 0.54264 1.00000
  H28 H 0.59693 0.40433 0.95736 1.00000
  H29 H 0.40307 0.80740 0.37597 1.00000
  H30 H 0.80740 0.40433 0.20931 1.00000
  H31 H 0.59567 0.19260 0.29069 1.00000
  H32 H 0.40307 0.59567 0.45736 1.00000
  H33 H 0.59693 0.19260 0.87597 1.00000
  H34 H 0.40433 0.80740 0.79069 1.00000
  H35 H 0.80740 0.40307 0.62403 1.00000
  H36 H 0.19260 0.59693 0.12403 1.00000
  O1 O 0.81999 0.58381 0.65369 1.00000
  O2 O 0.76382 0.18001 0.32035 1.00000
  O3 O 0.18001 0.41619 0.15369 1.00000
  O4 O 0.58381 0.81999 0.34631 1.00000
  O5 O 0.41619 0.23618 0.98702 1.00000
  O6 O 0.23618 0.81999 0.82035 1.00000
  O7 O 0.18001 0.76382 0.67965 1.00000
  O8 O 0.41619 0.18001 0.84631 1.00000
  O9 O 0.58381 0.76382 0.48702 1.00000
  O10 O 0.81999 0.23618 0.17965 1.00000
  O11 O 0.23618 0.41619 0.01298 1.00000
  O12 O 0.76382 0.58381 0.51298 1.00000
  O13 O 0.50354 0.70579 0.05109 1.00000
  O14 O 0.20225 0.49646 0.71776 1.00000
  O15 O 0.49646 0.29421 0.55109 1.00000
  O16 O 0.70579 0.50354 0.94891 1.00000
  O17 O 0.29421 0.79775 0.38443 1.00000
  O18 O 0.79775 0.50354 0.21776 1.00000
  O19 O 0.49646 0.20225 0.28224 1.00000
  O20 O 0.29421 0.49646 0.44891 1.00000
  O21 O 0.70579 0.20225 0.88443 1.00000
  O22 O 0.50354 0.79775 0.78224 1.00000
  O23 O 0.79775 0.29421 0.61557 1.00000
  O24 O 0.20225 0.70579 0.11557 1.00000
  O25 O 0.97731 0.78668 0.76949 1.00000
  O26 O 0.80937 0.02269 0.43616 1.00000
  O27 O 0.02269 0.21332 0.26949 1.00000
  O28 O 0.78668 0.97731 0.23051 1.00000
  O29 O 0.21332 0.19063 0.10283 1.00000
  O30 O 0.19063 0.97731 0.93616 1.00000
  O31 O 0.02269 0.80937 0.56384 1.00000
  O32 O 0.21332 0.02269 0.73051 1.00000
  O33 O 0.78668 0.80937 0.60283 1.00000
  O34 O 0.97731 0.19063 0.06384 1.00000
  O35 O 0.19063 0.21332 0.89717 1.00000
  O36 O 0.80937 0.78668 0.39717 1.00000
  O37 O 0.85830 0.38015 0.04452 1.00000
  O38 O 0.52185 0.14170 0.71119 1.00000
  O39 O 0.14170 0.61985 0.54452 1.00000
  O40 O 0.38015 0.85830 0.95548 1.00000
  O41 O 0.61985 0.47815 0.37785 1.00000
  O42 O 0.47815 0.85830 0.21119 1.00000
  O43 O 0.14170 0.52185 0.28881 1.00000
  O44 O 0.61985 0.14170 0.45548 1.00000
  O45 O 0.38015 0.52185 0.87785 1.00000
  O46 O 0.85830 0.47815 0.78881 1.00000
  O47 O 0.47815 0.61985 0.62215 1.00000
  O48 O 0.52185 0.38015 0.12215 1.00000
  O49 O 0.67883 0.61255 0.78671 1.00000
  O50 O 0.93372 0.32117 0.45337 1.00000
  O51 O 0.32117 0.38745 0.28671 1.00000
  O52 O 0.61255 0.67883 0.21329 1.00000
  O53 O 0.38745 0.06628 0.12004 1.00000
  O54 O 0.06628 0.67883 0.95337 1.00000
  O55 O 0.32117 0.93372 0.54663 1.00000
  O56 O 0.38745 0.32117 0.71329 1.00000
  O57 O 0.61255 0.93372 0.62004 1.00000
  O58 O 0.67883 0.06628 0.04663 1.00000
  O59 O 0.06628 0.38745 0.87996 1.00000
  O60 O 0.93372 0.61255 0.37996 1.00000
  O61 O 0.77476 0.88738 0.91667 1.00000
  O62 O 0.11262 0.22524 0.58333 1.00000
  O63 O 0.22524 0.11262 0.41667 1.00000
  O64 O 0.88738 0.77476 0.08333 1.00000
  O65 O 0.11262 0.88738 0.25000 1.00000
  O66 O 0.88738 0.11262 0.75000 1.00000
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