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Na5(InBi2)2

Alexandria ALEX

Alex-ID: agm005675726 · Space group: C2/m (#12)

Basic Information

Formula
Na5(InBi2)2
Alex-ID
agm005675726
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.99
ų
Cell a
5.3726
Å
Cell b
9.7942
Å
Cell c
7.3987
Å
α angle
86.53
°
β angle
111.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(InBi2)2
Na
5.00 · 45.5%
In
2.00 · 18.2%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.1931
eV/atom
Corrected total energy
-29.7819
eV
Raw total energy
-29.7819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1023_spg12

Decomposition

Na3InBi2 In NaBi

Computed at

2023-06-22 05:19:33.359794

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: agm005675726).

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 agm005675726
data_agm005675726
_cell_length_a     5.37262
_cell_length_b     9.79425
_cell_length_c     7.39866
_cell_angle_alpha  86.52660
_cell_angle_beta   111.28815
_cell_angle_gamma  89.99815
_cell_volume       361.99023
_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 0.84014 0.44794 0.68028 1.00000
  Na2 Na 0.15986 0.55206 0.31972 1.00000
  Na3 Na 0.80910 0.07305 0.61820 1.00000
  Na4 Na 0.50000 0.00000 0.00000 1.00000
  Na5 Na 0.19090 0.92695 0.38180 1.00000
  In1 In 0.49997 0.35461 0.99995 1.00000
  In2 In 0.50003 0.64539 0.00005 1.00000
  Bi1 Bi 0.29710 0.23886 0.59421 1.00000
  Bi2 Bi 0.93488 0.77188 0.86977 1.00000
  Bi3 Bi 0.70290 0.76114 0.40579 1.00000
  Bi4 Bi 0.06512 0.22812 0.13023 1.00000
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