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NiBH6

Alexandria ALEX

Alex-ID: agm079978615 · Space group: P1 (#1)

Basic Information

Formula
NiBH6
Alex-ID
agm079978615
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
64.96
ų
Cell a
5.1105
Å
Cell b
4.2215
Å
Cell c
4.0113
Å
α angle
57.83
°
β angle
65.69
°
γ angle
66.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBH6
Ni
1.00 · 12.5%
B
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-31.7702
eV
Raw total energy
-31.7702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1256
eV
DOS at Fermi level
1.6566
Total magnetisation
1.0034
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

Ni5B2 BH9 NiH

Computed at

2025-06-25 17:51:29

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: agm079978615).

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 agm079978615
data_agm079978615
_cell_length_a     5.11053
_cell_length_b     4.22153
_cell_length_c     4.01126
_cell_angle_alpha  57.83405
_cell_angle_beta   65.69036
_cell_angle_gamma  66.59556
_cell_volume       64.95893
_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 0.63958 0.34781 0.42969 1.00000
  B1 B 0.73869 0.09303 0.99264 1.00000
  H1 H 0.73840 0.77433 0.29851 1.00000
  H2 H 0.48320 0.25441 0.93074 1.00000
  H3 H 0.92418 0.04662 0.68546 1.00000
  H4 H 0.85062 0.30880 0.00308 1.00000
  H5 H 0.35137 0.66115 0.21849 1.00000
  H6 H 0.27397 0.51385 0.44139 1.00000
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