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Na2In5Bi4

Alexandria ALEX

Alex-ID: agm005674170 · Space group: Fmmm (#69)

Basic Information

Formula
Na2In5Bi4
Alex-ID
agm005674170
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
387.01
ų
Cell a
6.0964
Å
Cell b
6.8379
Å
Cell c
10.8098
Å
α angle
82.78
°
β angle
73.62
°
γ angle
63.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In5Bi4
Na
2.00 · 18.2%
In
5.00 · 45.5%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-31.8260
eV
Raw total energy
-31.8260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_188_spg69

Decomposition

Bi In NaBi

Computed at

2023-06-22 04:39:52.682026

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: agm005674170).

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 agm005674170
data_agm005674170
_cell_length_a     6.09645
_cell_length_b     6.83795
_cell_length_c     10.80984
_cell_angle_alpha  82.77860
_cell_angle_beta   73.62123
_cell_angle_gamma  63.52673
_cell_volume       387.00984
_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 0.82073 0.00000 0.35853 1.00000
  Na2 Na 0.17927 1.00000 0.64147 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 0.25000 0.50000 0.50000 1.00000
  In5 In 0.75000 0.50000 0.50000 1.00000
  Bi1 Bi 0.76739 0.74303 0.72218 1.00000
  Bi2 Bi 0.23261 0.25697 0.27782 1.00000
  Bi3 Bi 0.48957 0.74303 0.27782 1.00000
  Bi4 Bi 0.51043 0.25697 0.72218 1.00000
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