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Ba3Ni4

Alexandria ALEX

Alex-ID: agm005487693 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba3Ni4
Alex-ID
agm005487693
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
213.93
ų
Cell a
7.5704
Å
Cell b
7.5704
Å
Cell c
4.3102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ni4
Ba
3.00 · 42.9%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6620
eV/atom
Formation energy
0.6229
eV/atom
Corrected total energy
-24.5437
eV
Raw total energy
-24.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1713
Total magnetisation
0.8886
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

Ba6Ni Ba2Ni3

Computed at

2023-03-19 09:38:34.570688

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: agm005487693).

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 agm005487693
data_agm005487693
_cell_length_a     7.57037
_cell_length_b     7.57037
_cell_length_c     4.31021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       213.92609
_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 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.24960 1.00000
  Ni2 Ni 0.00000 0.00000 0.75040 1.00000
  Ni3 Ni 0.66667 0.33333 0.50000 1.00000
  Ni4 Ni 0.33333 0.66667 0.50000 1.00000
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