Li2B4O7
Alexandria ALEXAlex-ID: agm006227239 · Space group: I4_1cd (#110)
Basic Information
Formula
Li2B4O7
Alex-ID
agm006227239
Elements
3
Sites
52
Space group
I4_1cd (#110)
Crystal system
tetragonal
Volume
666.93
ų
Cell a
9.5610
Å
Cell b
9.5610
Å
Cell c
9.5610
Å
α angle
112.67
°
β angle
112.67
°
γ angle
103.24
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2B4O7
Li
8.00 · 15.4%
B
16.00 · 30.8%
O
28.00 · 53.8%
Energy & Stability
Energy above hull
0.3104
eV/atom
Formation energy
-2.4950
eV/atom
Corrected total energy
-390.7212
eV
Raw total energy
-371.0571
eV
Electronic Structure
Indirect band gap
3.8260
eV
Direct band gap
3.8344
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0013
μB
Additional Information
Prototype ID
A2B4C7_80_spg110
Decomposition
Li3B7O12 LiBO2
Computed at
2023-10-30 19:43:04
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: agm006227239).
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 agm006227239
data_agm006227239
_cell_length_a 9.56102
_cell_length_b 9.56102
_cell_length_c 9.56102
_cell_angle_alpha 112.67392
_cell_angle_beta 112.67392
_cell_angle_gamma 103.23985
_cell_volume 666.92737
_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 0.53305 0.39843 0.50961 1.00000
Li2 Li 0.77344 0.78305 0.63462 1.00000
Li3 Li 0.88882 0.02344 0.49039 1.00000
Li4 Li 0.14843 0.13882 0.36538 1.00000
Li5 Li 0.03305 0.52344 0.13462 1.00000
Li6 Li 0.38882 0.89843 0.86538 1.00000
Li7 Li 0.27344 0.63882 0.99039 1.00000
Li8 Li 0.64843 0.28305 0.00961 1.00000
B1 B 0.67749 0.70940 0.26951 1.00000
B2 B 0.80561 0.43408 0.51693 1.00000
B3 B 0.03868 0.05561 0.87153 1.00000
B4 B 0.93990 0.20940 0.03191 1.00000
B5 B 0.30561 0.78868 0.37153 1.00000
B6 B 0.45940 0.68990 0.53191 1.00000
B7 B 0.41715 0.93408 0.62847 1.00000
B8 B 0.53868 0.66715 0.98307 1.00000
B9 B 0.18408 0.16715 0.12847 1.00000
B10 B 0.43990 0.40799 0.73049 1.00000
B11 B 0.91715 0.28868 0.48307 1.00000
B12 B 0.68408 0.55561 0.01693 1.00000
B13 B 0.95940 0.42749 0.76951 1.00000
B14 B 0.65799 0.18990 0.23049 1.00000
B15 B 0.15799 0.92749 0.46809 1.00000
B16 B 0.17749 0.90799 0.96809 1.00000
O1 O 0.89783 0.07943 0.85728 1.00000
O2 O 0.14834 0.78779 0.31863 1.00000
O3 O 0.32943 0.64783 0.35728 1.00000
O4 O 0.64834 0.32971 0.36054 1.00000
O5 O 0.75059 0.80791 0.44103 1.00000
O6 O 0.57971 0.39834 0.86054 1.00000
O7 O 0.69703 0.69703 0.00000 1.00000
O8 O 0.25059 0.80957 0.94269 1.00000
O9 O 0.05791 0.50059 0.94103 1.00000
O10 O 0.53779 0.71917 0.13946 1.00000
O11 O 0.72215 0.57943 0.18160 1.00000
O12 O 0.46917 0.82971 0.68137 1.00000
O13 O 0.79055 0.14783 0.31840 1.00000
O14 O 0.55957 0.11688 0.05897 1.00000
O15 O 0.03779 0.89834 0.81863 1.00000
O16 O 0.05957 0.00059 0.44269 1.00000
O17 O 0.44703 0.94703 0.50000 1.00000
O18 O 0.36688 0.30957 0.55897 1.00000
O19 O 0.19703 0.19703 0.00000 1.00000
O20 O 0.82943 0.47215 0.68160 1.00000
O21 O 0.96917 0.28779 0.63946 1.00000
O22 O 0.86688 0.30791 0.05731 1.00000
O23 O 0.22215 0.04055 0.14272 1.00000
O24 O 0.29055 0.97215 0.64272 1.00000
O25 O 0.55791 0.61688 0.55731 1.00000
O26 O 0.07971 0.21917 0.18137 1.00000
O27 O 0.94703 0.44703 0.50000 1.00000
O28 O 0.39783 0.54055 0.81840 1.00000
