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NaIn2Bi3

Alexandria ALEX

Alex-ID: agm005663799 · Space group: C2/c (#15)

Basic Information

Formula
NaIn2Bi3
Alex-ID
agm005663799
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
367.21
ų
Cell a
6.8165
Å
Cell b
6.1777
Å
Cell c
9.3814
Å
α angle
93.64
°
β angle
111.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn2Bi3
Na
2.00 · 16.7%
In
4.00 · 33.3%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-37.5521
eV
Raw total energy
-37.5521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
4.5860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

Bi In NaBi

Computed at

2023-08-22 23:53:18.402253

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: agm005663799).

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 agm005663799
data_agm005663799
_cell_length_a     6.81645
_cell_length_b     6.17773
_cell_length_c     9.38143
_cell_angle_alpha  93.63663
_cell_angle_beta   111.30265
_cell_angle_gamma  89.99996
_cell_volume       367.20751
_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 0.87581 0.25000 0.00000 1.00000
  Na2 Na 0.12419 0.75000 1.00000 1.00000
  In1 In 0.48153 0.39119 0.65955 1.00000
  In2 In 0.17803 0.89119 0.65955 1.00000
  In3 In 0.82197 0.10881 0.34045 1.00000
  In4 In 0.51847 0.60881 0.34045 1.00000
  Bi1 Bi 0.62038 0.75000 1.00000 1.00000
  Bi2 Bi 0.37962 0.25000 0.00000 1.00000
  Bi3 Bi 0.65630 0.89318 0.67821 1.00000
  Bi4 Bi 0.97809 0.60682 0.32179 1.00000
  Bi5 Bi 0.02191 0.39318 0.67821 1.00000
  Bi6 Bi 0.34370 0.10682 0.32179 1.00000
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