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BaNi2

Alexandria ALEX

Alex-ID: agm005463532 · Space group: Cmcm (#63)

Basic Information

Formula
BaNi2
Alex-ID
agm005463532
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
148.81
ų
Cell a
6.3163
Å
Cell b
6.3163
Å
Cell c
5.9473
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.16
°

Composition

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

Energy & Stability

Energy above hull
0.4003
eV/atom
Formation energy
0.3664
eV/atom
Corrected total energy
-24.7828
eV
Raw total energy
-24.7828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
6.2990
Total magnetisation
1.0150
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Ba2Ni3 Ni

Computed at

2023-03-22 22:25:35.154381

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: agm005463532).

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 agm005463532
data_agm005463532
_cell_length_a     6.31633
_cell_length_b     6.31633
_cell_length_c     5.94731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.15737
_cell_volume       148.81426
_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 0.61499 0.38501 0.75000 1.00000
  Ba2 Ba 0.38501 0.61499 0.25000 1.00000
  Ni1 Ni 0.89065 0.10935 0.75000 1.00000
  Ni2 Ni 0.32782 0.67218 0.75000 1.00000
  Ni3 Ni 0.67218 0.32782 0.25000 1.00000
  Ni4 Ni 0.10935 0.89065 0.25000 1.00000
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