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Ba3Na7Bi4

Alexandria ALEX

Alex-ID: agm005703852 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Na7Bi4
Alex-ID
agm005703852
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
511.55
ų
Cell a
5.3211
Å
Cell b
10.0994
Å
Cell c
10.3836
Å
α angle
76.23
°
β angle
75.15
°
γ angle
74.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Na7Bi4
Ba
3.00 · 21.4%
Na
7.00 · 50.0%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.5390
eV/atom
Corrected total energy
-38.0717
eV
Raw total energy
-38.0717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
1.7126
Total magnetisation
0.6795
μB

Additional Information

Prototype ID

A3B4C7_34_spg12

Decomposition

BaNaBi Na3Bi Na

Computed at

2023-06-29 17:09:01.165129

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: agm005703852).

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 agm005703852
data_agm005703852
_cell_length_a     5.32112
_cell_length_b     10.09936
_cell_length_c     10.38363
_cell_angle_alpha  76.22789
_cell_angle_beta   75.15375
_cell_angle_gamma  74.72582
_cell_volume       511.55474
_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 0.29714 0.16136 0.24436 1.00000
  Ba2 Ba 0.70286 0.83864 0.75564 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Na1 Na 0.32638 0.83821 0.50903 1.00000
  Na2 Na 0.48139 0.24650 0.79071 1.00000
  Na3 Na 0.82897 0.42732 0.91474 1.00000
  Na4 Na 0.67362 0.16179 0.49097 1.00000
  Na5 Na 0.17103 0.57268 0.08526 1.00000
  Na6 Na 0.00000 0.00000 0.00000 1.00000
  Na7 Na 0.51861 0.75350 0.20929 1.00000
  Bi1 Bi 0.66813 0.42017 0.24356 1.00000
  Bi2 Bi 0.33187 0.57983 0.75644 1.00000
  Bi3 Bi 0.89328 0.88620 0.32724 1.00000
  Bi4 Bi 0.10672 0.11380 0.67276 1.00000
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