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Na2In5Bi3

Alexandria ALEX

Alex-ID: agm005606006 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Na2In5Bi3
Alex-ID
agm005606006
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
613.99
ų
Cell a
7.1905
Å
Cell b
9.3495
Å
Cell c
9.3496
Å
α angle
99.41
°
β angle
95.19
°
γ angle
95.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In5Bi3
Na
4.00 · 20.0%
In
10.00 · 50.0%
Bi
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.0668
eV/atom
Corrected total energy
-57.5949
eV
Raw total energy
-57.5949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
6.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_102_spg15

Decomposition

Bi In NaBi

Computed at

2023-06-24 22:23:28.254889

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: agm005606006).

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 agm005606006
data_agm005606006
_cell_length_a     7.19055
_cell_length_b     9.34945
_cell_length_c     9.34957
_cell_angle_alpha  99.41255
_cell_angle_beta   95.18915
_cell_angle_gamma  95.18904
_cell_volume       613.99328
_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 0.89767 0.60872 0.16392 1.00000
  Na2 Na 0.39768 0.16393 0.60874 1.00000
  Na3 Na 0.10233 0.39128 0.83608 1.00000
  Na4 Na 0.60232 0.83607 0.39126 1.00000
  In1 In 0.64211 0.26478 0.95384 1.00000
  In2 In 0.14210 0.95383 0.26478 1.00000
  In3 In 0.35789 0.73522 0.04616 1.00000
  In4 In 0.85790 0.04617 0.73522 1.00000
  In5 In 0.97883 0.73115 0.84693 1.00000
  In6 In 0.02117 0.26885 0.15307 1.00000
  In7 In 0.75000 0.50372 0.49628 1.00000
  In8 In 0.25000 0.49628 0.50372 1.00000
  In9 In 0.52117 0.15307 0.26885 1.00000
  In10 In 0.47883 0.84693 0.73115 1.00000
  Bi1 Bi 0.54699 0.52884 0.77853 1.00000
  Bi2 Bi 0.04699 0.77853 0.52883 1.00000
  Bi3 Bi 0.45301 0.47116 0.22147 1.00000
  Bi4 Bi 0.95301 0.22147 0.47117 1.00000
  Bi5 Bi 0.25000 0.06183 0.93817 1.00000
  Bi6 Bi 0.74999 0.93817 0.06183 1.00000
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