Li12Nb14ZnO42
Alexandria ALEXAlex-ID: agm005283440 · Space group: P1 (#1)
Basic Information
Formula
Li12Nb14ZnO42
Alex-ID
agm005283440
Elements
4
Sites
69
Space group
P1 (#1)
Crystal system
triclinic
Volume
782.38
ų
Cell a
9.0597
Å
Cell b
9.2768
Å
Cell c
9.9070
Å
α angle
103.62
°
β angle
98.80
°
γ angle
99.36
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li12Nb14ZnO42
Li
12.00 · 17.4%
Nb
14.00 · 20.3%
Zn
1.00 · 1.4%
O
42.00 · 60.9%
Energy & Stability
Energy above hull
0.0063
eV/atom
Formation energy
-2.8833
eV/atom
Corrected total energy
-572.4144
eV
Raw total energy
-542.9182
eV
Electronic Structure
Indirect band gap
3.2138
eV
Direct band gap
3.2601
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB
Additional Information
Prototype ID
AB12C14D42_0_spg1
Decomposition
Nb2ZnO6 LiNbO3
Computed at
2024-10-05 18:40:47
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: agm005283440).
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 agm005283440
data_agm005283440
_cell_length_a 9.05972
_cell_length_b 9.27681
_cell_length_c 9.90699
_cell_angle_alpha 103.62422
_cell_angle_beta 98.79876
_cell_angle_gamma 99.36329
_cell_volume 782.37764
_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 0.31458 0.04990 0.85317 1.00000
Li2 Li 0.60442 0.19293 0.42238 1.00000
Li3 Li 0.52486 0.40906 0.78242 1.00000
Li4 Li 0.24452 0.26286 0.20646 1.00000
Li5 Li 0.17541 0.47461 0.56695 1.00000
Li6 Li 0.81815 0.54827 0.34943 1.00000
Li7 Li 0.10657 0.69551 0.92283 1.00000
Li8 Li 0.74646 0.77095 0.71055 1.00000
Li9 Li 0.45834 0.61999 0.13304 1.00000
Li10 Li 0.38771 0.83664 0.49604 1.00000
Li11 Li 0.02896 0.90413 0.28029 1.00000
Li12 Li 0.67620 0.97493 0.06749 1.00000
Nb1 Nb 0.64509 0.08169 0.79393 1.00000
Nb2 Nb 0.29370 0.14214 0.57356 1.00000
Nb3 Nb 0.92947 0.21553 0.35511 1.00000
Nb4 Nb 0.21022 0.35631 0.92945 1.00000
Nb5 Nb 0.85516 0.43349 0.71725 1.00000
Nb6 Nb 0.57204 0.28742 0.14451 1.00000
Nb7 Nb 0.49958 0.50164 0.50057 1.00000
Nb8 Nb 0.42927 0.71476 0.85639 1.00000
Nb9 Nb 0.14415 0.57125 0.28442 1.00000
Nb10 Nb 0.78907 0.63604 0.06717 1.00000
Nb11 Nb 0.07020 0.78003 0.64172 1.00000
Nb12 Nb 0.70790 0.85258 0.42588 1.00000
Nb13 Nb 0.35705 0.92838 0.21346 1.00000
Nb14 Nb 0.99720 0.99690 0.00009 1.00000
Zn1 Zn 0.95919 0.11668 0.63608 1.00000
O1 O 0.82850 0.08271 0.95151 1.00000
O2 O 0.44386 0.02758 0.67171 1.00000
O3 O 0.54145 0.13121 0.97060 1.00000
O4 O 0.16266 0.13696 0.97444 1.00000
O5 O 0.69600 0.28386 0.78830 1.00000
O6 O 0.73093 0.16921 0.24127 1.00000
O7 O 0.82743 0.27386 0.54331 1.00000
O8 O 0.41719 0.13815 0.22525 1.00000
O9 O 0.32436 0.27126 0.79393 1.00000
O10 O 0.04032 0.12861 0.22144 1.00000
O11 O 0.45444 0.28264 0.54614 1.00000
O12 O 0.12385 0.23780 0.52812 1.00000
O13 O 0.01633 0.30577 0.80112 1.00000
O14 O 0.99064 0.42456 0.36869 1.00000
O15 O 0.90090 0.56283 0.92868 1.00000
O16 O 0.61074 0.41575 0.36541 1.00000
O17 O 0.69644 0.53122 0.66725 1.00000
O18 O 0.58908 0.59823 0.95414 1.00000
O19 O 0.73221 0.43357 0.12640 1.00000
O20 O 0.27191 0.56424 0.93781 1.00000
O21 O 0.40899 0.38139 0.09492 1.00000
O22 O 0.30234 0.45644 0.38589 1.00000
O23 O 0.39821 0.55602 0.68503 1.00000
O24 O 0.12542 0.41836 0.11752 1.00000
O25 O 0.02437 0.56622 0.68611 1.00000
O26 O 0.97987 0.66750 0.23946 1.00000
O27 O 0.87311 0.74176 0.52571 1.00000
O28 O 0.96962 0.84245 0.82776 1.00000
O29 O 0.56100 0.71322 0.51153 1.00000
O30 O 0.68058 0.70633 0.25468 1.00000
O31 O 0.18441 0.70293 0.50703 1.00000
O32 O 0.59125 0.85008 0.82708 1.00000
O33 O 0.26494 0.81126 0.81176 1.00000
O34 O 0.31173 0.71193 0.26260 1.00000
O35 O 0.84779 0.84890 0.08571 1.00000
O36 O 0.75802 0.99245 0.65436 1.00000
O37 O 0.46801 0.84319 0.07676 1.00000
O38 O 0.88234 0.99736 0.41025 1.00000
O39 O 0.55174 0.95809 0.38476 1.00000
O40 O 0.12732 0.99551 0.65522 1.00000
O41 O 0.15940 0.88318 0.09829 1.00000
O42 O 0.25599 0.98754 0.40113 1.00000
