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CsIn3Ag2

Alexandria ALEX

Alex-ID: agm005702933 · Space group: Cmcm (#63)

Basic Information

Formula
CsIn3Ag2
Alex-ID
agm005702933
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
344.32
ų
Cell a
7.8201
Å
Cell b
7.8201
Å
Cell c
5.8569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsIn3Ag2
Cs
2.00 · 16.7%
In
6.00 · 50.0%
Ag
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-30.4241
eV
Raw total energy
-30.4241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
8.1066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

InAg7 Cs2In3 CsIn3

Computed at

2023-09-02 20:57:33.995932

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: agm005702933).

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 agm005702933
data_agm005702933
_cell_length_a     7.82010
_cell_length_b     7.82010
_cell_length_c     5.85685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.98755
_cell_volume       344.31651
_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 0.35451 0.35451 0.25000 1.00000
  Cs2 Cs 0.64549 0.64549 0.75000 1.00000
  In1 In 0.07703 0.46789 0.75000 1.00000
  In2 In 0.46789 0.07703 0.75000 1.00000
  In3 In 0.92297 0.53211 0.25000 1.00000
  In4 In 0.07616 0.07616 0.75000 1.00000
  In5 In 0.92384 0.92384 0.25000 1.00000
  In6 In 0.53211 0.92297 0.25000 1.00000
  Ag1 Ag 0.20488 0.79512 0.50000 1.00000
  Ag2 Ag 0.20488 0.79512 0.00000 1.00000
  Ag3 Ag 0.79512 0.20488 0.00000 1.00000
  Ag4 Ag 0.79512 0.20488 0.50000 1.00000
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