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La3(Ni4B3)2

Alexandria ALEX

Alex-ID: agm008197606 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
La3(Ni4B3)2
Alex-ID
agm008197606
Elements
3
Sites
17
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
210.14
ų
Cell a
9.7396
Å
Cell b
8.8796
Å
Cell c
5.4291
Å
α angle
81.97
°
β angle
64.52
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Ni4B3)2
La
3.00 · 17.6%
Ni
8.00 · 47.1%
B
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-0.3447
eV/atom
Corrected total energy
-106.9780
eV
Raw total energy
-106.9780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B6C8_0_spg69

Decomposition

LaNi3B La(Ni2B)6 La2NiB10

Computed at

2024-03-03 02:20:12.678951

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: agm008197606).

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 agm008197606
data_agm008197606
_cell_length_a     9.73960
_cell_length_b     8.87955
_cell_length_c     5.42911
_cell_angle_alpha  81.97399
_cell_angle_beta   64.52402
_cell_angle_gamma  33.50200
_cell_volume       210.14438
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.18598 0.18598 0.81402 1.00000
  La3 La 0.81402 0.81402 0.18598 1.00000
  Ni1 Ni 0.40738 0.40738 0.59262 1.00000
  Ni2 Ni 0.58294 0.58294 0.91706 1.00000
  Ni3 Ni 0.08294 0.08294 0.41706 1.00000
  Ni4 Ni 0.91706 0.91706 0.58294 1.00000
  Ni5 Ni 0.59262 0.59262 0.40738 1.00000
  Ni6 Ni 0.25000 0.25000 0.25000 1.00000
  Ni7 Ni 0.41706 0.41706 0.08294 1.00000
  Ni8 Ni 0.75000 0.75000 0.75000 1.00000
  B1 B 0.83570 0.49985 0.50015 1.00000
  B2 B 0.16430 0.50015 0.49985 1.00000
  B3 B 0.50015 0.16430 0.83570 1.00000
  B4 B 0.66035 0.33965 0.66035 1.00000
  B5 B 0.49985 0.83570 0.16430 1.00000
  B6 B 0.33965 0.66035 0.33965 1.00000
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