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Na4In5Sn2

Alexandria ALEX

Alex-ID: agm005642147 · Space group: P2/m (#10)

Basic Information

Formula
Na4In5Sn2
Alex-ID
agm005642147
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
302.03
ų
Cell a
3.3577
Å
Cell b
10.6218
Å
Cell c
9.9416
Å
α angle
121.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4In5Sn2
Na
4.00 · 36.4%
In
5.00 · 45.5%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.0658
eV/atom
Corrected total energy
-27.8544
eV
Raw total energy
-27.8544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_107_spg65

Decomposition

NaIn2 NaIn NaInSn

Computed at

2023-06-22 05:02:36.114232

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: agm005642147).

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 agm005642147
data_agm005642147
_cell_length_a     3.35769
_cell_length_b     10.62181
_cell_length_c     9.94161
_cell_angle_alpha  121.58741
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.03317
_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 0.73289 0.46680 1.00000
  Na2 Na 0.50000 0.23330 0.00082 1.00000
  Na3 Na 0.50000 0.26711 0.53320 1.00000
  Na4 Na 0.50000 0.76670 0.99918 1.00000
  In1 In 0.00000 0.42192 0.32530 1.00000
  In2 In 0.00000 0.09212 0.18024 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.90788 0.81976 1.00000
  In5 In 0.00000 0.57808 0.67470 1.00000
  Sn1 Sn 0.00000 0.10055 0.67835 1.00000
  Sn2 Sn 0.00000 0.89945 0.32165 1.00000
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