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Ba2NaNi

Alexandria ALEX

Alex-ID: agm002863643 · Space group: I-42d (#122)

Basic Information

Formula
Ba2NaNi
Alex-ID
agm002863643
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
336.67
ų
Cell a
9.3261
Å
Cell b
9.3261
Å
Cell c
7.6466
Å
α angle
52.42
°
β angle
52.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaNi
Ni
2.00 · 25.0%
Ba
4.00 · 50.0%
Na
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2726
eV/atom
Formation energy
0.2448
eV/atom
Corrected total energy
-19.9387
eV
Raw total energy
-19.9387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Ba6Ni BaNa Ba2Ni3

Computed at

2016-03-16 00:31:55

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: agm002863643).

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 agm002863643
data_agm002863643
_cell_length_a     9.32612
_cell_length_b     9.32612
_cell_length_c     7.64664
_cell_angle_alpha  52.42364
_cell_angle_beta   52.42364
_cell_angle_gamma  90.00000
_cell_volume       336.66602
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.71013 0.12500 0.25000 1.00000
  Ba2 Ba 0.03987 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.28987 0.75000 1.00000
  Ba4 Ba 0.87500 0.96013 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
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