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Cs3(In2Au)2

Alexandria ALEX

Alex-ID: agm003333010 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(In2Au)2
Alex-ID
agm003333010
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.49
ų
Cell a
4.9162
Å
Cell b
7.6663
Å
Cell c
10.5288
Å
α angle
112.62
°
β angle
90.00
°
γ angle
108.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(In2Au)2
Cs
3.00 · 33.3%
In
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.1671
eV/atom
Corrected total energy
-21.7062
eV
Raw total energy
-21.7062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_330_spg12

Decomposition

Cs4In2Au7 CsIn2Au Cs2In3

Computed at

2022-01-29 16:17:58.369540

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: agm003333010).

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 agm003333010
data_agm003333010
_cell_length_a     4.91622
_cell_length_b     7.66630
_cell_length_c     10.52878
_cell_angle_alpha  112.61826
_cell_angle_beta   90.00000
_cell_angle_gamma  108.70153
_cell_volume       343.49279
_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 0.37769 0.75538 0.62309 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.62231 0.24462 0.37691 1.00000
  In1 In 0.72683 0.45365 0.08028 1.00000
  In2 In 0.08784 0.17567 0.64468 1.00000
  In3 In 0.91216 0.82433 0.35532 1.00000
  In4 In 0.27317 0.54635 0.91972 1.00000
  Au1 Au 0.33168 0.66337 0.22020 1.00000
  Au2 Au 0.66832 0.33663 0.77980 1.00000
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