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Li4B2O5

Alexandria ALEX

Alex-ID: agm005656766 · Space group: Cm (#8)

Basic Information

Formula
Li4B2O5
Alex-ID
agm005656766
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
121.91
ų
Cell a
5.3642
Å
Cell b
5.3642
Å
Cell c
5.2360
Å
α angle
78.52
°
β angle
78.52
°
γ angle
56.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4B2O5
Li
4.00 · 36.4%
B
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-2.5095
eV/atom
Corrected total energy
-73.4060
eV
Raw total energy
-69.8945
eV

Electronic Structure

Indirect band gap
3.5278
eV
Direct band gap
3.5278
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_938_spg8

Decomposition

Li6B4O9 Li3BO3

Computed at

2023-06-22 00:37:53.145517

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: agm005656766).

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 agm005656766
data_agm005656766
_cell_length_a     5.36424
_cell_length_b     5.36424
_cell_length_c     5.23598
_cell_angle_alpha  78.51821
_cell_angle_beta   78.51821
_cell_angle_gamma  56.15560
_cell_volume       121.90978
_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 0.03041 0.03041 0.98566 1.00000
  Li2 Li 0.99986 0.99986 0.49335 1.00000
  Li3 Li 0.28273 0.28273 0.15874 1.00000
  Li4 Li 0.76733 0.76733 0.93571 1.00000
  B1 B 0.41467 0.41467 0.69049 1.00000
  B2 B 0.55791 0.55791 0.25597 1.00000
  O1 O 0.17745 0.65638 0.80747 1.00000
  O2 O 0.86121 0.38417 0.19019 1.00000
  O3 O 0.38417 0.86121 0.19019 1.00000
  O4 O 0.65638 0.17745 0.80747 1.00000
  O5 O 0.41093 0.41093 0.41351 1.00000
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