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Na3ZnBi3

Alexandria ALEX

Alex-ID: agm003545234 · Space group: C2/m (#12)

Basic Information

Formula
Na3ZnBi3
Alex-ID
agm003545234
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
428.09
ų
Cell a
8.5377
Å
Cell b
8.5377
Å
Cell c
7.7205
Å
α angle
104.63
°
β angle
104.63
°
γ angle
118.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3ZnBi3
Na
6.00 · 42.9%
Zn
2.00 · 14.3%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-0.1858
eV/atom
Corrected total energy
-36.3583
eV
Raw total energy
-36.3583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
2.6405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_301_spg12

Decomposition

Zn NaBi

Computed at

2022-04-03 03:41:23.903806

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: agm003545234).

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 agm003545234
data_agm003545234
_cell_length_a     8.53774
_cell_length_b     8.53774
_cell_length_c     7.72045
_cell_angle_alpha  104.63460
_cell_angle_beta   104.63460
_cell_angle_gamma  118.80496
_cell_volume       428.09459
_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
  Na1 Na 0.57064 0.57064 0.33556 1.00000
  Na2 Na 0.11919 0.88081 0.50000 1.00000
  Na3 Na 0.88081 0.11919 0.50000 1.00000
  Na4 Na 0.31552 0.68448 0.00000 1.00000
  Na5 Na 0.68448 0.31552 0.00000 1.00000
  Na6 Na 0.42936 0.42936 0.66444 1.00000
  Zn1 Zn 0.86557 0.86557 0.78511 1.00000
  Zn2 Zn 0.13443 0.13443 0.21489 1.00000
  Bi1 Bi 0.77518 0.77518 0.08686 1.00000
  Bi2 Bi 0.88455 0.52241 0.64327 1.00000
  Bi3 Bi 0.52241 0.88455 0.64327 1.00000
  Bi4 Bi 0.11545 0.47759 0.35673 1.00000
  Bi5 Bi 0.47759 0.11545 0.35673 1.00000
  Bi6 Bi 0.22482 0.22482 0.91314 1.00000
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