Navigation

HEAS Data Platform · Materials Science Database

La2(Ni2B)3

Alexandria ALEX

Alex-ID: agm005508483 · Space group: Imm2 (#44)

Basic Information

Formula
La2(Ni2B)3
Alex-ID
agm005508483
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
148.51
ų
Cell a
5.9749
Å
Cell b
5.9749
Å
Cell c
5.9749
Å
α angle
127.72
°
β angle
110.63
°
γ angle
92.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(Ni2B)3
La
2.00 · 18.2%
Ni
6.00 · 54.5%
B
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-0.3263
eV/atom
Corrected total energy
-68.1800
eV
Raw total energy
-68.1800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_133_spg44

Decomposition

LaNi3B La(Ni2B)6 La2NiB10

Computed at

2023-03-16 08:01:22.489322

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: agm005508483).

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 agm005508483
data_agm005508483
_cell_length_a     5.97485
_cell_length_b     5.97485
_cell_length_c     5.97485
_cell_angle_alpha  127.72012
_cell_angle_beta   110.63206
_cell_angle_gamma  92.05333
_cell_volume       148.51259
_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
  La1 La 0.55571 0.55571 0.00000 1.00000
  La2 La 0.93827 0.43827 0.50000 1.00000
  Ni1 Ni 0.05912 0.49644 0.06054 1.00000
  Ni2 Ni 0.43590 0.99858 0.93946 1.00000
  Ni3 Ni 0.05912 0.99858 0.56268 1.00000
  Ni4 Ni 0.43590 0.49644 0.43732 1.00000
  Ni5 Ni 0.73360 0.00011 0.73349 1.00000
  Ni6 Ni 0.26662 0.00011 0.26651 1.00000
  B1 B 0.12528 0.12528 0.00000 1.00000
  B2 B 0.35035 0.85035 0.50000 1.00000
  B3 B 0.89791 0.89791 0.00000 1.00000
Get direct link