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Na3(InSb)4

Alexandria ALEX

Alex-ID: agm009919829 · Space group: C2/m (#12)

Basic Information

Formula
Na3(InSb)4
Alex-ID
agm009919829
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.66
ų
Cell a
13.9047
Å
Cell b
13.9047
Å
Cell c
4.9344
Å
α angle
88.96
°
β angle
88.96
°
γ angle
20.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(InSb)4
Na
3.00 · 27.3%
In
4.00 · 36.4%
Sb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.1278
eV/atom
Corrected total energy
-32.9312
eV
Raw total energy
-32.9312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Na3InSb2 InSb In

Computed at

2024-03-31 07:12:46

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: agm009919829).

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 agm009919829
data_agm009919829
_cell_length_a     13.90473
_cell_length_b     13.90473
_cell_length_c     4.93442
_cell_angle_alpha  88.95798
_cell_angle_beta   88.95798
_cell_angle_gamma  20.02690
_cell_volume       326.66211
_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 0.38554 0.38554 0.38985 1.00000
  Na2 Na 0.61446 0.61446 0.61015 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  In1 In 0.88252 0.88252 0.92729 1.00000
  In2 In 0.71324 0.71324 0.14774 1.00000
  In3 In 0.28676 0.28676 0.85226 1.00000
  In4 In 0.11748 0.11748 0.07271 1.00000
  Sb1 Sb 0.45068 0.45068 0.87944 1.00000
  Sb2 Sb 0.54932 0.54932 0.12056 1.00000
  Sb3 Sb 0.18482 0.18482 0.56790 1.00000
  Sb4 Sb 0.81518 0.81518 0.43210 1.00000
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