Navigation

HEAS Data Platform · Materials Science Database

NiBMo

Alexandria ALEX

Alex-ID: agm005703642 · Space group: P2_1/m (#11)

Basic Information

Formula
NiBMo
Alex-ID
agm005703642
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
188.20
ų
Cell a
3.2622
Å
Cell b
5.7923
Å
Cell c
9.9600
Å
α angle
89.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBMo
Ni
6.00 · 33.3%
B
6.00 · 33.3%
Mo
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.3541
eV/atom
Corrected total energy
-146.1279
eV
Raw total energy
-146.1279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
11.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

Ni(BMo)2 Ni3B Ni4Mo

Computed at

2023-06-16 22:00:09.526392

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: agm005703642).

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 agm005703642
data_agm005703642
_cell_length_a     3.26220
_cell_length_b     5.79230
_cell_length_c     9.95997
_cell_angle_alpha  89.76641
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.19819
_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 0.25000 0.99255 0.08688 1.00000
  Ni2 Ni 0.25000 0.85098 0.46247 1.00000
  Ni3 Ni 0.75000 0.63527 0.80001 1.00000
  Ni4 Ni 0.75000 0.14902 0.53753 1.00000
  Ni5 Ni 0.25000 0.36473 0.19999 1.00000
  Ni6 Ni 0.75000 0.00745 0.91312 1.00000
  B1 B 0.25000 0.76854 0.91469 1.00000
  B2 B 0.75000 0.26751 0.75167 1.00000
  B3 B 0.75000 0.76612 0.58904 1.00000
  B4 B 0.75000 0.23146 0.08531 1.00000
  B5 B 0.25000 0.23388 0.41096 1.00000
  B6 B 0.25000 0.73249 0.24833 1.00000
  Mo1 Mo 0.75000 0.52999 0.38341 1.00000
  Mo2 Mo 0.25000 0.97152 0.71188 1.00000
  Mo3 Mo 0.75000 0.02848 0.28812 1.00000
  Mo4 Mo 0.75000 0.64427 0.07851 1.00000
  Mo5 Mo 0.25000 0.47001 0.61659 1.00000
  Mo6 Mo 0.25000 0.35573 0.92149 1.00000
Get direct link