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BaNi2

Alexandria ALEX

Alex-ID: agm005448602 · Space group: Cmcm (#63)

Basic Information

Formula
BaNi2
Alex-ID
agm005448602
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.20
ų
Cell a
9.9626
Å
Cell b
9.9626
Å
Cell c
3.9603
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNi2
Ba
2.00 · 33.3%
Ni
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4837
eV/atom
Formation energy
0.4498
eV/atom
Corrected total energy
-24.2822
eV
Raw total energy
-24.2822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
9.5531
Total magnetisation
0.8834
μB

Additional Information

Prototype ID

AB2_2584_spg63

Decomposition

Ba2Ni3 Ni

Computed at

2023-03-21 15:44:14.617036

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: agm005448602).

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 agm005448602
data_agm005448602
_cell_length_a     9.96264
_cell_length_b     9.96264
_cell_length_c     3.96030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.57092
_cell_volume       137.20232
_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 0.11744 0.88256 0.25000 1.00000
  Ba2 Ba 0.88256 0.11744 0.75000 1.00000
  Ni1 Ni 0.47710 0.52290 0.25000 1.00000
  Ni2 Ni 0.52290 0.47710 0.75000 1.00000
  Ni3 Ni 0.75216 0.24784 0.25000 1.00000
  Ni4 Ni 0.24784 0.75216 0.75000 1.00000
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