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Ba(NiB)2

Alexandria ALEX

Alex-ID: agm005242572 · Space group: P-1 (#2)

Basic Information

Formula
Ba(NiB)2
Alex-ID
agm005242572
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
316.02
ų
Cell a
3.9226
Å
Cell b
9.0997
Å
Cell c
10.3711
Å
α angle
58.85
°
β angle
91.13
°
γ angle
87.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(NiB)2
Ba
4.00 · 20.0%
Ni
8.00 · 40.0%
B
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-0.1326
eV/atom
Corrected total energy
-110.0328
eV
Raw total energy
-110.0328
eV

Electronic Structure

Indirect band gap
0.0357
eV
Direct band gap
0.1379
eV
DOS at Fermi level
5.9862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5793_spg2

Decomposition

Ba(Ni2B)6 Ba BaB6

Computed at

2024-10-04 00:36:07

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: agm005242572).

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 agm005242572
data_agm005242572
_cell_length_a     3.92256
_cell_length_b     9.09972
_cell_length_c     10.37105
_cell_angle_alpha  58.85439
_cell_angle_beta   91.13482
_cell_angle_gamma  87.23761
_cell_volume       316.02474
_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
  Ba1 Ba 0.30364 0.69903 0.32382 1.00000
  Ba2 Ba 0.69656 0.30092 0.67621 1.00000
  Ba3 Ba 0.26875 0.84823 0.83116 1.00000
  Ba4 Ba 0.73151 0.15176 0.16887 1.00000
  Ni1 Ni 0.76376 0.90694 0.04029 1.00000
  Ni2 Ni 0.23668 0.09301 0.95977 1.00000
  Ni3 Ni 0.12374 0.58905 0.70454 1.00000
  Ni4 Ni 0.87602 0.41092 0.29544 1.00000
  Ni5 Ni 0.63114 0.50406 0.87324 1.00000
  Ni6 Ni 0.36865 0.49593 0.12672 1.00000
  Ni7 Ni 0.12582 0.12643 0.47477 1.00000
  Ni8 Ni 0.87412 0.87360 0.52528 1.00000
  B1 B 0.62495 0.10005 0.47604 1.00000
  B2 B 0.37500 0.90004 0.52395 1.00000
  B3 B 0.13438 0.46517 0.95757 1.00000
  B4 B 0.86540 0.53486 0.04236 1.00000
  B5 B 0.40976 0.31704 0.35666 1.00000
  B6 B 0.58998 0.68301 0.64329 1.00000
  B7 B 0.19744 0.34128 0.88635 1.00000
  B8 B 0.80270 0.65868 0.11366 1.00000
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