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CsIn3

Alexandria ALEX

Alex-ID: agm003209072 · Space group: I-4m2 (#119)

Basic Information

Formula
CsIn3
Alex-ID
agm003209072
Elements
2
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
444.82
ų
Cell a
9.9624
Å
Cell b
9.9624
Å
Cell c
9.9624
Å
α angle
137.58
°
β angle
137.58
°
γ angle
61.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn3
Cs
3.00 · 25.0%
In
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1157
eV/atom
Corrected total energy
-28.8845
eV
Raw total energy
-28.8845
eV

Electronic Structure

Indirect band gap
0.1048
eV
Direct band gap
0.2449
eV
DOS at Fermi level
1.2687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_152_spg119

Decomposition

CsIn3

Computed at

2021-12-04 06:02:03.283174

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: agm003209072).

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 agm003209072
data_agm003209072
_cell_length_a     9.96240
_cell_length_b     9.96240
_cell_length_c     9.96240
_cell_angle_alpha  137.57802
_cell_angle_beta   137.57802
_cell_angle_gamma  61.54990
_cell_volume       444.81912
_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 0.62719 0.12719 0.50000 1.00000
  Cs3 Cs 0.87281 0.37281 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.30493 0.60814 0.69678 1.00000
  In3 In 0.39186 0.08864 0.69678 1.00000
  In4 In 0.39186 0.69507 0.30322 1.00000
  In5 In 0.91136 0.60814 0.30322 1.00000
  In6 In 0.57217 0.77935 0.79281 1.00000
  In7 In 0.22065 0.01346 0.79281 1.00000
  In8 In 0.22065 0.42783 0.20719 1.00000
  In9 In 0.98654 0.77935 0.20719 1.00000
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