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Na4InSn

Alexandria ALEX

Alex-ID: agm005745486 · Space group: Cmcm (#63)

Basic Information

Formula
Na4InSn
Alex-ID
agm005745486
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
325.16
ų
Cell a
5.4195
Å
Cell b
6.3897
Å
Cell c
9.9185
Å
α angle
71.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4InSn
Na
8.00 · 66.7%
In
2.00 · 16.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.1232
eV/atom
Corrected total energy
-25.5751
eV
Raw total energy
-25.5751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
4.1179
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1175_spg13

Decomposition

Na5Sn2 Na15Sn4 NaIn

Computed at

2023-08-05 02:24:55.627838

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: agm005745486).

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 agm005745486
data_agm005745486
_cell_length_a     5.41947
_cell_length_b     6.38975
_cell_length_c     9.91849
_cell_angle_alpha  71.20923
_cell_angle_beta   90.00148
_cell_angle_gamma  90.00459
_cell_volume       325.16123
_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 0.25015 0.79590 0.41661 1.00000
  Na2 Na 0.25000 0.96019 0.08346 1.00000
  Na3 Na 0.75015 0.71251 0.58339 1.00000
  Na4 Na 0.75000 0.54365 0.91654 1.00000
  Na5 Na 0.74985 0.20410 0.58339 1.00000
  Na6 Na 0.24985 0.28749 0.41661 1.00000
  Na7 Na 0.75000 0.03981 0.91654 1.00000
  Na8 Na 0.25000 0.45635 0.08346 1.00000
  In1 In 0.75000 0.62277 0.25446 1.00000
  In2 In 0.25000 0.37723 0.74554 1.00000
  Sn1 Sn 0.75000 0.12735 0.24531 1.00000
  Sn2 Sn 0.25000 0.87265 0.75469 1.00000
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