LiCuBO3
Alexandria ALEXAlex-ID: agm003251237 · Space group: Pbca (#61)
Basic Information
Formula
LiCuBO3
Alex-ID
agm003251237
Elements
4
Sites
48
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
463.97
ų
Cell a
5.1910
Å
Cell b
5.2306
Å
Cell c
17.0881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiCuBO3
Li
8.00 · 16.7%
Cu
8.00 · 16.7%
B
8.00 · 16.7%
O
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1042
eV/atom
Formation energy
-2.0251
eV/atom
Corrected total energy
-318.2111
eV
Raw total energy
-301.3561
eV
Electronic Structure
Indirect band gap
0.2939
eV
Direct band gap
0.3262
eV
DOS at Fermi level
6.1395
Total magnetisation
3.6010
μB
Additional Information
Prototype ID
ABCD3_84_spg61
Decomposition
CuO LiBO2
Computed at
2022-01-03 11:23:41.874072
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: agm003251237).
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 agm003251237
data_agm003251237
_cell_length_a 5.19101
_cell_length_b 5.23057
_cell_length_c 17.08806
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 463.97400
_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 0.24864 0.51920 0.75929 1.00000
Li2 Li 0.25136 0.01920 0.75929 1.00000
Li3 Li 0.74864 0.51920 0.74071 1.00000
Li4 Li 0.75136 0.01920 0.74071 1.00000
Li5 Li 0.24864 0.98080 0.25929 1.00000
Li6 Li 0.25136 0.48080 0.25929 1.00000
Li7 Li 0.74864 0.98080 0.24071 1.00000
Li8 Li 0.75136 0.48080 0.24071 1.00000
Cu1 Cu 0.99825 0.30414 0.57106 1.00000
Cu2 Cu 0.50175 0.80414 0.57106 1.00000
Cu3 Cu 0.00175 0.80414 0.92894 1.00000
Cu4 Cu 0.49825 0.30414 0.92894 1.00000
Cu5 Cu 0.99825 0.19586 0.07106 1.00000
Cu6 Cu 0.50175 0.69586 0.07106 1.00000
Cu7 Cu 0.49825 0.19586 0.42894 1.00000
Cu8 Cu 0.00175 0.69586 0.42894 1.00000
B1 B 0.49272 0.29448 0.62610 1.00000
B2 B 0.00728 0.79448 0.62610 1.00000
B3 B 0.99272 0.29448 0.87390 1.00000
B4 B 0.50728 0.79448 0.87390 1.00000
B5 B 0.49272 0.20552 0.12610 1.00000
B6 B 0.00728 0.70552 0.12610 1.00000
B7 B 0.99272 0.20552 0.37390 1.00000
B8 B 0.50728 0.70552 0.37390 1.00000
O1 O 0.66715 0.47640 0.59507 1.00000
O2 O 0.83285 0.97640 0.59507 1.00000
O3 O 0.15411 0.64976 0.57204 1.00000
O4 O 0.34589 0.14976 0.57204 1.00000
O5 O 0.97195 0.26750 0.79501 1.00000
O6 O 0.52805 0.76750 0.79501 1.00000
O7 O 0.47195 0.26750 0.70499 1.00000
O8 O 0.02805 0.76750 0.70499 1.00000
O9 O 0.65411 0.64976 0.92796 1.00000
O10 O 0.84589 0.14976 0.92796 1.00000
O11 O 0.16715 0.47640 0.90493 1.00000
O12 O 0.33285 0.97640 0.90493 1.00000
O13 O 0.66715 0.02360 0.09507 1.00000
O14 O 0.83285 0.52360 0.09507 1.00000
O15 O 0.15411 0.85024 0.07204 1.00000
O16 O 0.34589 0.35024 0.07204 1.00000
O17 O 0.97195 0.23250 0.29501 1.00000
O18 O 0.52805 0.73250 0.29501 1.00000
O19 O 0.47195 0.23250 0.20499 1.00000
O20 O 0.02805 0.73250 0.20499 1.00000
O21 O 0.65411 0.85024 0.42796 1.00000
O22 O 0.84589 0.35024 0.42796 1.00000
O23 O 0.16715 0.02360 0.40493 1.00000
O24 O 0.33285 0.52360 0.40493 1.00000
