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NaIn(SiB)6

Alexandria ALEX

Alex-ID: agm006243200 · Space group: Pm-3 (#200)

Basic Information

Formula
NaIn(SiB)6
Alex-ID
agm006243200
Elements
4
Sites
14
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
197.87
ų
Cell a
5.8272
Å
Cell b
5.8272
Å
Cell c
5.8272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaIn(SiB)6
Na
1.00 · 7.1%
Si
6.00 · 42.9%
B
6.00 · 42.9%
In
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3873
eV/atom
Formation energy
0.3462
eV/atom
Corrected total energy
-71.8441
eV
Raw total energy
-71.8441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D6_47_spg148

Decomposition

NaIn Si SiB3

Computed at

2023-11-27 16:22:08

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: agm006243200).

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 agm006243200
data_agm006243200
_cell_length_a     5.82720
_cell_length_b     5.82720
_cell_length_c     5.82720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.86977
_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 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.24883 0.00000 0.50000 1.00000
  Si2 Si 0.75117 0.00000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.24883 1.00000
  Si4 Si 0.00000 0.50000 0.75117 1.00000
  Si5 Si 0.50000 0.24883 0.00000 1.00000
  Si6 Si 0.50000 0.75117 0.00000 1.00000
  B1 B 0.25082 0.50000 0.00000 1.00000
  B2 B 0.74918 0.50000 0.00000 1.00000
  B3 B 0.50000 0.00000 0.25082 1.00000
  B4 B 0.50000 0.00000 0.74918 1.00000
  B5 B 0.00000 0.25082 0.50000 1.00000
  B6 B 0.00000 0.74918 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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