LiNb3(Sb2O7)2
Alexandria ALEXAlex-ID: agm020766331 · Space group: C2/c (#15)
Basic Information
Formula
LiNb3(Sb2O7)2
Alex-ID
agm020766331
Elements
4
Sites
44
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
625.75
ų
Cell a
7.6176
Å
Cell b
7.6176
Å
Cell c
12.6000
Å
α angle
79.19
°
β angle
100.81
°
γ angle
118.73
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiNb3(Sb2O7)2
Li
2.00 · 4.5%
Nb
6.00 · 13.6%
Sb
8.00 · 18.2%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0159
eV/atom
Formation energy
-2.4245
eV/atom
Corrected total energy
-342.7322
eV
Raw total energy
-323.0680
eV
Electronic Structure
Indirect band gap
2.4422
eV
Direct band gap
2.4839
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4D14_8_spg15
Decomposition
LiNbO3 NbSbO4 Sb2O3
Computed at
2025-03-01 08:10:42
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: agm020766331).
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 agm020766331
data_agm020766331
_cell_length_a 7.61760
_cell_length_b 7.61760
_cell_length_c 12.59998
_cell_angle_alpha 79.19263
_cell_angle_beta 100.80737
_cell_angle_gamma 118.72680
_cell_volume 625.75058
_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 0.52445 0.52445 0.25000 1.00000
Li2 Li 0.47555 0.47555 0.75000 1.00000
Nb1 Nb 0.62371 0.12734 0.26141 1.00000
Nb2 Nb 0.12734 0.62371 0.23859 1.00000
Nb3 Nb 0.87708 0.87708 0.75000 1.00000
Nb4 Nb 0.87266 0.37629 0.76141 1.00000
Nb5 Nb 0.37629 0.87266 0.73859 1.00000
Nb6 Nb 0.12292 0.12292 0.25000 1.00000
Sb1 Sb 0.46840 0.70014 0.48006 1.00000
Sb2 Sb 0.75129 0.97478 0.00412 1.00000
Sb3 Sb 0.24871 0.02522 0.99588 1.00000
Sb4 Sb 0.70014 0.46840 0.01994 1.00000
Sb5 Sb 0.02522 0.24871 0.50412 1.00000
Sb6 Sb 0.53160 0.29986 0.51994 1.00000
Sb7 Sb 0.97478 0.75129 0.49588 1.00000
Sb8 Sb 0.29986 0.53160 0.98006 1.00000
O1 O 0.12879 0.13120 0.41356 1.00000
O2 O 0.56667 0.59332 0.08683 1.00000
O3 O 0.86880 0.87121 0.91356 1.00000
O4 O 0.23680 0.81940 0.59538 1.00000
O5 O 0.46166 0.83281 0.91118 1.00000
O6 O 0.59332 0.56667 0.41317 1.00000
O7 O 0.85046 0.07990 0.22445 1.00000
O8 O 0.87121 0.86880 0.58644 1.00000
O9 O 0.18060 0.76320 0.09538 1.00000
O10 O 0.07990 0.85046 0.27555 1.00000
O11 O 0.53834 0.16719 0.08882 1.00000
O12 O 0.92010 0.14954 0.72445 1.00000
O13 O 0.43333 0.40668 0.91317 1.00000
O14 O 0.56257 0.77788 0.72182 1.00000
O15 O 0.83281 0.46166 0.58882 1.00000
O16 O 0.16719 0.53834 0.41118 1.00000
O17 O 0.22212 0.43743 0.22182 1.00000
O18 O 0.43743 0.22212 0.27818 1.00000
O19 O 0.54991 0.15260 0.70845 1.00000
O20 O 0.45009 0.84740 0.29155 1.00000
O21 O 0.77788 0.56257 0.77818 1.00000
O22 O 0.84740 0.45009 0.20845 1.00000
O23 O 0.76320 0.18060 0.40462 1.00000
O24 O 0.40668 0.43333 0.58683 1.00000
O25 O 0.13120 0.12879 0.08644 1.00000
O26 O 0.15260 0.54991 0.79155 1.00000
O27 O 0.81940 0.23680 0.90462 1.00000
O28 O 0.14954 0.92010 0.77555 1.00000
