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LiMgBO3

Alexandria ALEX

Alex-ID: agm078552536 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
LiMgBO3
Alex-ID
agm078552536
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
176.41
ų
Cell a
8.1417
Å
Cell b
8.1417
Å
Cell c
3.0730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMgBO3
Li
3.00 · 16.7%
Mg
3.00 · 16.7%
B
3.00 · 16.7%
O
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8676
eV/atom
Corrected total energy
-126.7986
eV
Raw total energy
-120.4780
eV

Electronic Structure

Indirect band gap
4.4380
eV
Direct band gap
4.4400
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD3_12_spg174

Decomposition

LiMgBO3

Computed at

2025-03-01 07:33:03

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: agm078552536).

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 agm078552536
data_agm078552536
_cell_length_a     8.14170
_cell_length_b     8.14170
_cell_length_c     3.07301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       176.41082
_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 0.63406 0.94607 0.50000 1.00000
  Li2 Li 0.31201 0.36594 0.50000 1.00000
  Li3 Li 0.05393 0.68799 0.50000 1.00000
  Mg1 Mg 0.34557 0.03971 0.00000 1.00000
  Mg2 Mg 0.69414 0.65443 0.00000 1.00000
  Mg3 Mg 0.96029 0.30586 0.00000 1.00000
  B1 B 0.33333 0.66667 0.00000 1.00000
  B2 B 0.66667 0.33333 0.50000 1.00000
  B3 B 0.00000 0.00000 0.50000 1.00000
  O1 O 0.24190 0.46941 0.00000 1.00000
  O2 O 0.22751 0.75810 0.00000 1.00000
  O3 O 0.53059 0.77249 0.00000 1.00000
  O4 O 0.54964 0.13707 0.50000 1.00000
  O5 O 0.58744 0.45036 0.50000 1.00000
  O6 O 0.86293 0.41256 0.50000 1.00000
  O7 O 0.88348 0.80431 0.50000 1.00000
  O8 O 0.92083 0.11652 0.50000 1.00000
  O9 O 0.19569 0.07917 0.50000 1.00000
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