Navigation

HEAS Data Platform · Materials Science Database

Ba5NaNi

Alexandria ALEX

Alex-ID: agm005807052 · Space group: C2/c (#15)

Basic Information

Formula
Ba5NaNi
Alex-ID
agm005807052
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
731.84
ų
Cell a
8.3369
Å
Cell b
8.3369
Å
Cell c
13.2275
Å
α angle
69.52
°
β angle
69.52
°
γ angle
60.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5NaNi
Ba
10.00 · 71.4%
Na
2.00 · 14.3%
Ni
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
0.0441
eV/atom
Corrected total energy
-32.8155
eV
Raw total energy
-32.8155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
13.2656
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC5_333_spg15

Decomposition

Ba6Ni BaNa Ba2Ni3

Computed at

2023-07-14 15:34:50.013254

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: agm005807052).

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 agm005807052
data_agm005807052
_cell_length_a     8.33693
_cell_length_b     8.33693
_cell_length_c     13.22749
_cell_angle_alpha  69.52415
_cell_angle_beta   69.52414
_cell_angle_gamma  60.53205
_cell_volume       731.83973
_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 0.37303 0.01766 0.88101 1.00000
  Ba2 Ba 0.42778 0.81277 0.46497 1.00000
  Ba3 Ba 0.01766 0.37303 0.38101 1.00000
  Ba4 Ba 0.96599 0.03401 0.75000 1.00000
  Ba5 Ba 0.18723 0.57222 0.03503 1.00000
  Ba6 Ba 0.81277 0.42778 0.96497 1.00000
  Ba7 Ba 0.03401 0.96599 0.25000 1.00000
  Ba8 Ba 0.98234 0.62697 0.61899 1.00000
  Ba9 Ba 0.57222 0.18723 0.53503 1.00000
  Ba10 Ba 0.62697 0.98234 0.11899 1.00000
  Na1 Na 0.48756 0.51244 0.75000 1.00000
  Na2 Na 0.51244 0.48756 0.25000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
Get direct link