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Na4In4Bi5

Alexandria ALEX

Alex-ID: agm005716617 · Space group: P-1 (#2)

Basic Information

Formula
Na4In4Bi5
Alex-ID
agm005716617
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
416.98
ų
Cell a
4.8719
Å
Cell b
9.7007
Å
Cell c
9.2409
Å
α angle
101.79
°
β angle
82.92
°
γ angle
81.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4In4Bi5
Na
4.00 · 30.8%
In
4.00 · 30.8%
Bi
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0938
eV/atom
Formation energy
-0.0940
eV/atom
Corrected total energy
-36.9812
eV
Raw total energy
-36.9812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_24_spg2

Decomposition

Bi In NaBi

Computed at

2023-07-02 13:37:31.519813

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: agm005716617).

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 agm005716617
data_agm005716617
_cell_length_a     4.87186
_cell_length_b     9.70073
_cell_length_c     9.24093
_cell_angle_alpha  101.78991
_cell_angle_beta   82.92475
_cell_angle_gamma  81.13606
_cell_volume       416.97710
_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 0.73266 0.66438 0.86762 1.00000
  Na2 Na 0.72976 0.30664 0.43337 1.00000
  Na3 Na 0.26734 0.33562 0.13238 1.00000
  Na4 Na 0.27024 0.69336 0.56663 1.00000
  In1 In 0.81772 0.31064 0.90368 1.00000
  In2 In 0.18228 0.68936 0.09632 1.00000
  In3 In 0.83882 0.88447 0.39503 1.00000
  In4 In 0.16118 0.11553 0.60497 1.00000
  Bi1 Bi 0.59167 0.94394 0.74518 1.00000
  Bi2 Bi 0.40833 0.05606 0.25482 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
  Bi4 Bi 0.68287 0.56816 0.23711 1.00000
  Bi5 Bi 0.31713 0.43184 0.76289 1.00000
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