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HEAS Data Platform · Materials Science Database

Ba8Na4Ni

Alexandria ALEX

Alex-ID: agm097789644 · Space group: Cm (#8)

Basic Information

Formula
Ba8Na4Ni
Alex-ID
agm097789644
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
679.86
ų
Cell a
4.4543
Å
Cell b
13.0404
Å
Cell c
12.8831
Å
α angle
68.25
°
β angle
99.94
°
γ angle
99.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Na4Ni
Ba
8.00 · 61.5%
Na
4.00 · 30.8%
Ni
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
0.0417
eV/atom
Corrected total energy
-25.8998
eV
Raw total energy
-25.8998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
14.0260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1611_spg1

Decomposition

Ba6Ni BaNa Ba2Ni3

Computed at

2025-06-16 23:06:20

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: agm097789644).

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 agm097789644
data_agm097789644
_cell_length_a     4.45434
_cell_length_b     13.04044
_cell_length_c     12.88310
_cell_angle_alpha  68.24864
_cell_angle_beta   99.94465
_cell_angle_gamma  99.87930
_cell_volume       679.86104
_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 0.76565 0.15266 0.06982 1.00000
  Ba2 Ba 0.59785 0.65653 0.23168 1.00000
  Ba3 Ba 0.77347 0.65986 0.58050 1.00000
  Ba4 Ba 0.60598 0.16203 0.73854 1.00000
  Ba5 Ba 0.28031 0.91475 0.33881 1.00000
  Ba6 Ba 0.45157 0.26742 0.32973 1.00000
  Ba7 Ba 0.27965 0.41235 0.83791 1.00000
  Ba8 Ba 0.45147 0.76172 0.83638 1.00000
  Na1 Na 0.11645 0.92377 0.00262 1.00000
  Na2 Na 0.93418 0.49569 0.06516 1.00000
  Na3 Na 0.11848 0.43120 0.49901 1.00000
  Na4 Na 0.93357 0.99418 0.56672 1.00000
  Ni1 Ni 0.19137 0.16784 0.90313 1.00000
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