Navigation

HEAS Data Platform · Materials Science Database

Cs2CuAgI4

Alexandria ALEX

Alex-ID: agm004769751 · Space group: Fddd (#70)

Basic Information

Formula
Cs2CuAgI4
Alex-ID
agm004769751
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
721.41
ų
Cell a
5.9026
Å
Cell b
8.8758
Å
Cell c
14.8961
Å
α angle
86.22
°
β angle
78.57
°
γ angle
70.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuAgI4
Cs
4.00 · 25.0%
Cu
2.00 · 12.5%
Ag
2.00 · 12.5%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.8542
eV/atom
Corrected total energy
-43.5157
eV
Raw total energy
-43.5157
eV

Electronic Structure

Indirect band gap
2.1360
eV
Direct band gap
2.1689
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2496
μB

Additional Information

Prototype ID

ABC2D4_381_spg70

Decomposition

Cs2AgI3 Cu3I4 Cu

Computed at

2022-07-13 16:16:07.515648

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: agm004769751).

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 agm004769751
data_agm004769751
_cell_length_a     5.90255
_cell_length_b     8.87577
_cell_length_c     14.89613
_cell_angle_alpha  86.22274
_cell_angle_beta   78.57274
_cell_angle_gamma  70.57886
_cell_volume       721.40886
_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 0.17340 1.00000 0.65320 1.00000
  Cs2 Cs 0.82660 0.00000 0.34680 1.00000
  Cs3 Cs 0.57660 0.50000 0.84680 1.00000
  Cs4 Cs 0.92340 0.50000 0.15320 1.00000
  Cu1 Cu 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  I1 I 0.31644 0.80005 0.11385 1.00000
  I2 I 0.23034 0.19995 0.88615 1.00000
  I3 I 0.88351 0.80005 0.88615 1.00000
  I4 I 0.56971 0.19995 0.11385 1.00000
  I5 I 0.43356 0.69995 0.38615 1.00000
  I6 I 0.51966 0.30005 0.61385 1.00000
  I7 I 0.86649 0.69995 0.61385 1.00000
  I8 I 0.18029 0.30005 0.38615 1.00000
Get direct link