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HEAS Data Platform · Materials Science Database

Lu2Ni5B4

Alexandria ALEX

Alex-ID: agm002138239 · Space group: C2/m (#12)

Basic Information

Formula
Lu2Ni5B4
Alex-ID
agm002138239
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.12
ų
Cell a
4.9474
Å
Cell b
5.4785
Å
Cell c
5.8997
Å
α angle
71.82
°
β angle
65.22
°
γ angle
63.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2Ni5B4
Ni
5.00 · 45.5%
B
4.00 · 36.4%
Lu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.5180
eV/atom
Corrected total energy
-70.3692
eV
Raw total energy
-70.3692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
5.3347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_151_spg12

Decomposition

Lu3Ni7B2 LuNi4B Lu2(NiB2)3

Computed at

2023-03-24 10:03:06.553530

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: agm002138239).

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 agm002138239
data_agm002138239
_cell_length_a     4.94739
_cell_length_b     5.47854
_cell_length_c     5.89968
_cell_angle_alpha  71.82116
_cell_angle_beta   65.21966
_cell_angle_gamma  63.23374
_cell_volume       128.12124
_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
  Ni1 Ni 0.18411 0.26788 0.86500 1.00000
  Ni2 Ni 0.81583 0.73214 0.13505 1.00000
  Ni3 Ni 0.00016 0.49974 0.49996 1.00000
  Ni4 Ni 0.68359 0.26761 0.86452 1.00000
  Ni5 Ni 0.31637 0.73242 0.13553 1.00000
  B1 B 0.39375 0.06103 0.15326 1.00000
  B2 B 0.60616 0.93901 0.84685 1.00000
  B3 B 0.77753 0.59679 0.84904 1.00000
  B4 B 0.22249 0.40333 0.15077 1.00000
  Lu1 Lu 0.27805 0.79008 0.65290 1.00000
  Lu2 Lu 0.72195 0.20988 0.34712 1.00000
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