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Cs2CuAgI5

Alexandria ALEX

Alex-ID: agm005158153 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2CuAgI5
Alex-ID
agm005158153
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
800.96
ų
Cell a
4.4497
Å
Cell b
12.5365
Å
Cell c
14.5898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuAgI5
Cs
4.00 · 22.2%
Cu
2.00 · 11.1%
Ag
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.7320
eV/atom
Corrected total energy
-46.1259
eV
Raw total energy
-46.1259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
22.7962
Total magnetisation
0.0096
μB

Additional Information

Prototype ID

ABC2D5_224_spg36

Decomposition

Cs2AgI3 CsI3 Cu3I4 AgI

Computed at

2023-01-20 03:23:50.550460

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: agm005158153).

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 agm005158153
data_agm005158153
_cell_length_a     4.44971
_cell_length_b     12.53654
_cell_length_c     14.58984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.22241
_cell_volume       800.96020
_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 0.88921 0.77843 0.79311 1.00000
  Cs2 Cs 0.12788 0.25575 0.68194 1.00000
  Cs3 Cs 0.11079 0.22157 0.29311 1.00000
  Cs4 Cs 0.87212 0.74425 0.18194 1.00000
  Cu1 Cu 0.56609 0.13217 0.94445 1.00000
  Cu2 Cu 0.43391 0.86783 0.44445 1.00000
  Ag1 Ag 0.78083 0.56167 0.53020 1.00000
  Ag2 Ag 0.21917 0.43833 0.03020 1.00000
  I1 I 0.33299 0.66598 0.98141 1.00000
  I2 I 0.67043 0.34085 0.91264 1.00000
  I3 I 0.51662 0.03324 0.78523 1.00000
  I4 I 0.28422 0.56845 0.66549 1.00000
  I5 I 0.96299 0.92598 0.52951 1.00000
  I6 I 0.66701 0.33402 0.48141 1.00000
  I7 I 0.32957 0.65915 0.41264 1.00000
  I8 I 0.48338 0.96676 0.28523 1.00000
  I9 I 0.71578 0.43155 0.16549 1.00000
  I10 I 0.03701 0.07402 0.02951 1.00000
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