Navigation

HEAS Data Platform · Materials Science Database

LiNdBO4

Alexandria ALEX

Alex-ID: agm005270682 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiNdBO4
Alex-ID
agm005270682
Elements
4
Sites
14
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
161.46
ų
Cell a
6.7289
Å
Cell b
4.9655
Å
Cell c
5.0718
Å
α angle
72.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNdBO4
Li
2.00 · 14.3%
Nd
2.00 · 14.3%
B
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
-2.8059
eV/atom
Corrected total energy
-105.6760
eV
Raw total energy
-100.0576
eV

Electronic Structure

Indirect band gap
0.4142
eV
Direct band gap
0.4916
eV
DOS at Fermi level
-0.0751
Total magnetisation
2.0790
μB

Additional Information

Prototype ID

ABCD4_384_spg4

Decomposition

Li6Nd(BO3)3 NdO2 NdBO3 LiO8

Computed at

2023-05-06 16:17:09.787082

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: agm005270682).

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 agm005270682
data_agm005270682
_cell_length_a     6.72892
_cell_length_b     4.96546
_cell_length_c     5.07180
_cell_angle_alpha  72.32790
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.46278
_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 0.19635 0.52723 0.44351 1.00000
  Li2 Li 0.69635 0.47277 0.55649 1.00000
  Nd1 Nd 0.92924 0.16367 0.11132 1.00000
  Nd2 Nd 0.42924 0.83633 0.88868 1.00000
  B1 B 0.40162 0.17632 0.29466 1.00000
  B2 B 0.90162 0.82368 0.70534 1.00000
  O1 O 0.24980 0.36416 0.12233 1.00000
  O2 O 0.74980 0.63584 0.87767 1.00000
  O3 O 0.57522 0.13087 0.13115 1.00000
  O4 O 0.07522 0.86913 0.86885 1.00000
  O5 O 0.34402 0.86970 0.38029 1.00000
  O6 O 0.84401 0.13030 0.61971 1.00000
  O7 O 0.94736 0.72901 0.46728 1.00000
  O8 O 0.44736 0.27099 0.53272 1.00000
Get direct link