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BaNa7Li5

Alexandria ALEX

Alex-ID: agm003679955 · Space group: Imm2 (#44)

Basic Information

Formula
BaNa7Li5
Alex-ID
agm003679955
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
423.06
ų
Cell a
6.3426
Å
Cell b
8.7615
Å
Cell c
8.7615
Å
α angle
81.88
°
β angle
68.78
°
γ angle
68.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa7Li5
Ba
1.00 · 7.7%
Na
7.00 · 53.8%
Li
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-20.3469
eV
Raw total energy
-20.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
6.0524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Ba19Na29Li13 Na Li

Computed at

2022-04-10 06:55:37.072336

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: agm003679955).

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 agm003679955
data_agm003679955
_cell_length_a     6.34262
_cell_length_b     8.76148
_cell_length_c     8.76148
_cell_angle_alpha  81.88365
_cell_angle_beta   68.77934
_cell_angle_gamma  68.77934
_cell_volume       423.06367
_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 0.00817 0.99183 0.99183 1.00000
  Na1 Na 0.65397 0.34603 0.34603 1.00000
  Na2 Na 0.34956 0.65044 0.65044 1.00000
  Na3 Na 0.99528 0.35563 0.65381 1.00000
  Na4 Na 0.99528 0.65381 0.35563 1.00000
  Na5 Na 0.27836 0.22164 0.22164 1.00000
  Na6 Na 0.50197 0.78695 0.20912 1.00000
  Na7 Na 0.50197 0.20912 0.78695 1.00000
  Li1 Li 0.50069 0.99389 0.50926 1.00000
  Li2 Li 0.99617 0.99389 0.50926 1.00000
  Li3 Li 0.50069 0.50926 0.99389 1.00000
  Li4 Li 0.99617 0.50926 0.99389 1.00000
  Li5 Li 0.72174 0.77826 0.77826 1.00000
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