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Ni2B

Alexandria ALEX

Alex-ID: agm002200529 · Space group: Fdd2 (#43)

Basic Information

Formula
Ni2B
Alex-ID
agm002200529
Elements
2
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
115.39
ų
Cell a
5.0158
Å
Cell b
5.0158
Å
Cell c
5.6460
Å
α angle
109.64
°
β angle
109.64
°
γ angle
104.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2B
Ni
8.00 · 66.7%
B
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0737
eV/atom
Formation energy
-0.2127
eV/atom
Corrected total energy
-75.5336
eV
Raw total energy
-75.5336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
3.6169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_172_spg43

Decomposition

Ni2B

Computed at

2018-07-16 23:08:59

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: agm002200529).

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 agm002200529
data_agm002200529
_cell_length_a     5.01578
_cell_length_b     5.01578
_cell_length_c     5.64601
_cell_angle_alpha  109.63873
_cell_angle_beta   109.63921
_cell_angle_gamma  104.08417
_cell_volume       115.38640
_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 0.98166 0.12070 0.24868 1.00000
  Ni2 Ni 0.48310 0.12201 0.25149 1.00000
  Ni3 Ni 0.87070 0.23166 0.74868 1.00000
  Ni4 Ni 0.87201 0.73310 0.75149 1.00000
  Ni5 Ni 0.09523 0.64221 0.24517 1.00000
  Ni6 Ni 0.39221 0.34523 0.74517 1.00000
  Ni7 Ni 0.60004 0.64684 0.25469 1.00000
  Ni8 Ni 0.39684 0.85004 0.75469 1.00000
  B1 B 0.03032 0.94599 0.54464 1.00000
  B2 B 0.69599 0.28032 0.04464 1.00000
  B3 B 0.40135 0.48575 0.45533 1.00000
  B4 B 0.23575 0.65135 0.95533 1.00000
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