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HEAS Data Platform · Materials Science Database

Li3Ni2B

Alexandria ALEX

Alex-ID: agm035005683 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li3Ni2B
Alex-ID
agm035005683
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
70.57
ų
Cell a
6.7409
Å
Cell b
6.7409
Å
Cell c
2.5853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni2B
Li
3.00 · 50.0%
Ni
2.00 · 33.3%
B
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.1162
eV/atom
Corrected total energy
-24.6838
eV
Raw total energy
-24.6838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
2.2145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_57_spg65

Decomposition

Li2Ni3B LiNiB Li

Computed at

2025-04-13 16:27:16

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: agm035005683).

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 agm035005683
data_agm035005683
_cell_length_a     6.74089
_cell_length_b     6.74089
_cell_length_c     2.58531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07616
_cell_volume       70.57371
_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 0.80555 0.19445 0.50000 1.00000
  Li2 Li 0.19445 0.80555 0.50000 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.61261 0.38739 0.00000 1.00000
  Ni2 Ni 0.38739 0.61261 0.00000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
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