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Na2In4Sn3

Alexandria ALEX

Alex-ID: agm005644998 · Space group: P-1 (#2)

Basic Information

Formula
Na2In4Sn3
Alex-ID
agm005644998
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
501.12
ų
Cell a
6.2392
Å
Cell b
8.8380
Å
Cell c
9.3849
Å
α angle
77.99
°
β angle
87.40
°
γ angle
96.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2In4Sn3
Na
4.00 · 22.2%
In
8.00 · 44.4%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.0458
eV/atom
Corrected total energy
-52.2749
eV
Raw total energy
-52.2749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
6.9504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1177_spg2

Decomposition

NaInSn2 NaInSn In

Computed at

2023-06-27 16:33:26.880095

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: agm005644998).

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 agm005644998
data_agm005644998
_cell_length_a     6.23915
_cell_length_b     8.83799
_cell_length_c     9.38487
_cell_angle_alpha  77.99448
_cell_angle_beta   87.39858
_cell_angle_gamma  96.95607
_cell_volume       501.12249
_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 0.17025 0.72381 0.48890 1.00000
  Na2 Na 0.25995 0.49004 0.24166 1.00000
  Na3 Na 0.82975 0.27619 0.51110 1.00000
  Na4 Na 0.74005 0.50996 0.75834 1.00000
  In1 In 0.48547 0.12244 0.80578 1.00000
  In2 In 0.96950 0.17193 0.88287 1.00000
  In3 In 0.51453 0.87756 0.19422 1.00000
  In4 In 0.03050 0.82807 0.11713 1.00000
  In5 In 0.70259 0.90209 0.54571 1.00000
  In6 In 0.77915 0.47230 0.11891 1.00000
  In7 In 0.29741 0.09791 0.45429 1.00000
  In8 In 0.22085 0.52770 0.88109 1.00000
  Sn1 Sn 0.09255 0.87112 0.77411 1.00000
  Sn2 Sn 0.40351 0.21138 0.09727 1.00000
  Sn3 Sn 0.90745 0.12888 0.22589 1.00000
  Sn4 Sn 0.59649 0.78862 0.90273 1.00000
  Sn5 Sn 0.31936 0.38603 0.59831 1.00000
  Sn6 Sn 0.68064 0.61397 0.40169 1.00000
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