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SrCdI4

Alexandria ALEX

Alex-ID: agm005755094 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrCdI4
Alex-ID
agm005755094
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
570.60
ų
Cell a
9.0659
Å
Cell b
9.0671
Å
Cell c
9.0665
Å
α angle
72.90
°
β angle
72.91
°
γ angle
114.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCdI4
Sr
2.00 · 16.7%
Cd
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-1.0869
eV/atom
Corrected total energy
-30.6698
eV
Raw total energy
-30.6698
eV

Electronic Structure

Indirect band gap
2.4222
eV
Direct band gap
2.4381
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

CdI2 SrI2

Computed at

2023-08-05 04:12:00.007916

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: agm005755094).

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 agm005755094
data_agm005755094
_cell_length_a     9.06589
_cell_length_b     9.06710
_cell_length_c     9.06652
_cell_angle_alpha  72.89987
_cell_angle_beta   72.90731
_cell_angle_gamma  114.33239
_cell_volume       570.59668
_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
  Sr1 Sr 0.87500 0.62499 0.25004 1.00000
  Sr2 Sr 0.12496 0.37496 0.74996 1.00000
  Cd1 Cd 0.62499 0.87497 0.75002 1.00000
  Cd2 Cd 0.37501 0.12500 0.24998 1.00000
  I1 I 0.23712 0.67443 0.93728 1.00000
  I2 I 0.61164 0.67440 0.56273 1.00000
  I3 I 0.17440 0.11171 0.06272 1.00000
  I4 I 0.76288 0.32556 0.06273 1.00000
  I5 I 0.17436 0.73712 0.43727 1.00000
  I6 I 0.82562 0.88830 0.93728 1.00000
  I7 I 0.38838 0.32559 0.43726 1.00000
  I8 I 0.82565 0.26286 0.56274 1.00000
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