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Ba2Ni

Alexandria ALEX

Alex-ID: agm005448603 · Space group: I4_1/amd (#141)

Basic Information

Formula
Ba2Ni
Alex-ID
agm005448603
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
234.48
ų
Cell a
15.8650
Å
Cell b
15.8650
Å
Cell c
15.8650
Å
α angle
165.98
°
β angle
165.98
°
γ angle
19.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ni
Ba
4.00 · 66.7%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1719
eV/atom
Formation energy
0.1452
eV/atom
Corrected total energy
-18.3875
eV
Raw total energy
-18.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0484
eV
DOS at Fermi level
6.6723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Ba6Ni Ba2Ni3

Computed at

2023-03-22 22:59:16.930690

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: agm005448603).

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 agm005448603
data_agm005448603
_cell_length_a     15.86496
_cell_length_b     15.86496
_cell_length_c     15.86496
_cell_angle_alpha  165.97537
_cell_angle_beta   165.97537
_cell_angle_gamma  19.88398
_cell_volume       234.48450
_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 0.55833 0.55833 0.00000 1.00000
  Ba2 Ba 0.19167 0.69167 0.50000 1.00000
  Ba3 Ba 0.44167 0.44167 0.00000 1.00000
  Ba4 Ba 0.30833 0.80833 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
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