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Ni2B

Alexandria ALEX

Alex-ID: agm016574459 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Ni2B
Alex-ID
agm016574459
Elements
2
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
160.75
ų
Cell a
2.8750
Å
Cell b
5.7410
Å
Cell c
9.7392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2B
Ni
12.00 · 66.7%
B
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.2637
eV/atom
Corrected total energy
-114.2186
eV
Raw total energy
-114.2186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8386_spg51

Decomposition

Ni2B

Computed at

2025-03-10 15:26:55

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: agm016574459).

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 agm016574459
data_agm016574459
_cell_length_a     2.87499
_cell_length_b     5.74102
_cell_length_c     9.73919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.74926
_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 0.00000 0.19985 0.45509 1.00000
  Ni2 Ni 0.00000 0.80015 0.54491 1.00000
  Ni3 Ni 0.00000 0.19985 0.04491 1.00000
  Ni4 Ni 0.00000 0.80015 0.95509 1.00000
  Ni5 Ni 0.00000 0.15981 0.75000 1.00000
  Ni6 Ni 0.00000 0.84019 0.25000 1.00000
  Ni7 Ni 0.50000 0.43982 0.61923 1.00000
  Ni8 Ni 0.50000 0.56018 0.38077 1.00000
  Ni9 Ni 0.50000 0.43982 0.88077 1.00000
  Ni10 Ni 0.50000 0.56018 0.11923 1.00000
  Ni11 Ni 0.50000 0.81310 0.75000 1.00000
  Ni12 Ni 0.50000 0.18690 0.25000 1.00000
  B1 B 0.50000 0.06521 0.59154 1.00000
  B2 B 0.50000 0.93479 0.40846 1.00000
  B3 B 0.50000 0.06521 0.90846 1.00000
  B4 B 0.50000 0.93479 0.09154 1.00000
  B5 B 0.00000 0.56064 0.75000 1.00000
  B6 B 0.00000 0.43936 0.25000 1.00000
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