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Cs3In2Cu3

Alexandria ALEX

Alex-ID: agm009593141 · Space group: Cmcm (#63)

Basic Information

Formula
Cs3In2Cu3
Alex-ID
agm009593141
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
619.16
ų
Cell a
7.9516
Å
Cell b
7.9516
Å
Cell c
17.5445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3In2Cu3
Cs
6.00 · 37.5%
In
4.00 · 25.0%
Cu
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2594
eV/atom
Formation energy
0.1991
eV/atom
Corrected total energy
-37.9914
eV
Raw total energy
-37.9914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
7.5515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_197_spg11

Decomposition

Cs2In3 Cs Cu

Computed at

2024-07-02 00:07:12.114558

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: agm009593141).

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 agm009593141
data_agm009593141
_cell_length_a     7.95160
_cell_length_b     7.95160
_cell_length_c     17.54454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.07162
_cell_volume       619.16492
_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 0.58398 0.41602 0.89359 1.00000
  Cs2 Cs 0.41602 0.58398 0.39359 1.00000
  Cs3 Cs 0.58398 0.41602 0.60641 1.00000
  Cs4 Cs 0.41602 0.58398 0.10641 1.00000
  Cs5 Cs 0.89645 0.10355 0.75000 1.00000
  Cs6 Cs 0.10355 0.89645 0.25000 1.00000
  In1 In 0.70359 0.29641 0.39422 1.00000
  In2 In 0.29641 0.70359 0.89422 1.00000
  In3 In 0.70359 0.29641 0.10578 1.00000
  In4 In 0.29641 0.70359 0.60578 1.00000
  Cu1 Cu 0.78398 0.21602 0.97166 1.00000
  Cu2 Cu 0.21602 0.78398 0.47166 1.00000
  Cu3 Cu 0.78398 0.21602 0.52834 1.00000
  Cu4 Cu 0.21602 0.78398 0.02834 1.00000
  Cu5 Cu 0.22773 0.77227 0.75000 1.00000
  Cu6 Cu 0.77227 0.22773 0.25000 1.00000
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