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Cs2Cd(IF)2

Alexandria ALEX

Alex-ID: agm022659869 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Cd(IF)2
Alex-ID
agm022659869
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.09
ų
Cell a
7.6635
Å
Cell b
7.6635
Å
Cell c
8.6554
Å
α angle
60.65
°
β angle
119.35
°
γ angle
145.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd(IF)2
Cs
2.00 · 28.6%
Cd
1.00 · 14.3%
I
2.00 · 28.6%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.9737
eV/atom
Corrected total energy
-22.3934
eV
Raw total energy
-22.3934
eV

Electronic Structure

Indirect band gap
3.0017
eV
Direct band gap
3.0351
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Cs2CdI4 CsI CsCdF3

Computed at

2024-12-26 12:49:01

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: agm022659869).

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 agm022659869
data_agm022659869
_cell_length_a     7.66347
_cell_length_b     7.66347
_cell_length_c     8.65538
_cell_angle_alpha  60.64711
_cell_angle_beta   119.35289
_cell_angle_gamma  145.50035
_cell_volume       247.09376
_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 0.80626 0.19374 0.75406 1.00000
  Cs2 Cs 0.19374 0.80626 0.24594 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  I1 I 0.45423 0.54577 0.22290 1.00000
  I2 I 0.54577 0.45423 0.77710 1.00000
  F1 F 0.83350 0.16650 0.43273 1.00000
  F2 F 0.16650 0.83350 0.56727 1.00000
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