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CsNaIn2

Alexandria ALEX

Alex-ID: agm002865699 · Space group: I-42d (#122)

Basic Information

Formula
CsNaIn2
Alex-ID
agm002865699
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
371.03
ų
Cell a
5.6463
Å
Cell b
5.6463
Å
Cell c
12.3038
Å
α angle
76.74
°
β angle
76.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNaIn2
Cs
2.00 · 25.0%
Na
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
0.0839
eV/atom
Corrected total energy
-14.7583
eV
Raw total energy
-14.7583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0406
eV
DOS at Fermi level
3.3496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Cs2In3 Na2In

Computed at

2016-11-02 07:31:15

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: agm002865699).

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 agm002865699
data_agm002865699
_cell_length_a     5.64630
_cell_length_b     5.64630
_cell_length_c     12.30377
_cell_angle_alpha  76.73506
_cell_angle_beta   76.73506
_cell_angle_gamma  90.00000
_cell_volume       371.02674
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
  In1 In 0.44707 0.12500 0.25000 1.00000
  In2 In 0.30293 0.62500 0.25000 1.00000
  In3 In 0.37500 0.55293 0.75000 1.00000
  In4 In 0.87500 0.69707 0.75000 1.00000
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