Navigation

HEAS Data Platform · Materials Science Database

Ba(Na2Li)4

Alexandria ALEX

Alex-ID: agm003672333 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(Na2Li)4
Alex-ID
agm003672333
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
439.88
ų
Cell a
6.4266
Å
Cell b
8.8753
Å
Cell c
8.8753
Å
α angle
82.47
°
β angle
68.77
°
γ angle
68.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Na2Li)4
Ba
1.00 · 7.7%
Na
8.00 · 61.5%
Li
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-19.7830
eV
Raw total energy
-19.7830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
6.0218
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Ba19Na29Li13 Na Li

Computed at

2022-04-20 21:59:36.996320

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: agm003672333).

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 agm003672333
data_agm003672333
_cell_length_a     6.42665
_cell_length_b     8.87533
_cell_length_c     8.87533
_cell_angle_alpha  82.46793
_cell_angle_beta   68.77378
_cell_angle_gamma  68.77378
_cell_volume       439.87894
_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 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.34830 0.65170 1.00000
  Na2 Na 1.00000 0.65170 0.34830 1.00000
  Na3 Na 0.34830 0.65170 0.65170 1.00000
  Na4 Na 0.65170 0.34830 0.34830 1.00000
  Na5 Na 0.50000 0.78144 0.21856 1.00000
  Na6 Na 0.50000 0.21856 0.78144 1.00000
  Na7 Na 0.28144 0.21856 0.21856 1.00000
  Na8 Na 0.71856 0.78144 0.78144 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
Get direct link