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Na3InSb3

Alexandria ALEX

Alex-ID: agm003545462 · Space group: C2/m (#12)

Basic Information

Formula
Na3InSb3
Alex-ID
agm003545462
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.85
ų
Cell a
7.7159
Å
Cell b
7.7159
Å
Cell c
7.1987
Å
α angle
92.02
°
β angle
92.02
°
γ angle
100.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3InSb3
Na
6.00 · 42.9%
In
2.00 · 14.3%
Sb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.1820
eV/atom
Corrected total energy
-40.7359
eV
Raw total energy
-40.7359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
4.6039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_445_spg12

Decomposition

Na3InSb2 Sb

Computed at

2022-04-03 03:36:26.261266

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: agm003545462).

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 agm003545462
data_agm003545462
_cell_length_a     7.71591
_cell_length_b     7.71591
_cell_length_c     7.19870
_cell_angle_alpha  92.02406
_cell_angle_beta   92.02406
_cell_angle_gamma  100.43558
_cell_volume       420.84530
_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 0.47680 0.47680 0.26545 1.00000
  Na2 Na 0.15341 0.84659 0.50000 1.00000
  Na3 Na 0.84659 0.15341 0.50000 1.00000
  Na4 Na 0.24026 0.75974 0.00000 1.00000
  Na5 Na 0.75974 0.24026 0.00000 1.00000
  Na6 Na 0.52320 0.52320 0.73455 1.00000
  In1 In 0.86037 0.86037 0.80775 1.00000
  In2 In 0.13963 0.13963 0.19225 1.00000
  Sb1 Sb 0.80221 0.80221 0.20298 1.00000
  Sb2 Sb 0.96918 0.51323 0.70584 1.00000
  Sb3 Sb 0.51323 0.96918 0.70584 1.00000
  Sb4 Sb 0.03082 0.48677 0.29416 1.00000
  Sb5 Sb 0.48677 0.03082 0.29416 1.00000
  Sb6 Sb 0.19779 0.19779 0.79702 1.00000
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