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Sr4CdI8

Alexandria ALEX

Alex-ID: agm097448580 · Space group: P1 (#1)

Basic Information

Formula
Sr4CdI8
Alex-ID
agm097448580
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
609.47
ų
Cell a
6.6050
Å
Cell b
10.9276
Å
Cell c
9.6149
Å
α angle
115.81
°
β angle
102.49
°
γ angle
82.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CdI8
Sr
4.00 · 30.8%
Cd
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-1.4455
eV/atom
Corrected total energy
-38.8744
eV
Raw total energy
-38.8744
eV

Electronic Structure

Indirect band gap
2.5400
eV
Direct band gap
2.6172
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_22_spg12

Decomposition

Cd SrI2

Computed at

2025-06-19 03:48:27

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: agm097448580).

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 agm097448580
data_agm097448580
_cell_length_a     6.60501
_cell_length_b     10.92760
_cell_length_c     9.61488
_cell_angle_alpha  115.80993
_cell_angle_beta   102.49102
_cell_angle_gamma  82.56393
_cell_volume       609.46553
_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 0.93572 0.04450 0.05076 1.00000
  Sr2 Sr 0.15643 0.06360 0.58916 1.00000
  Sr3 Sr 0.13563 0.58862 0.11140 1.00000
  Sr4 Sr 0.93179 0.49506 0.49422 1.00000
  Cd1 Cd 0.38733 0.94017 0.89223 1.00000
  I1 I 0.76808 0.18597 0.38167 1.00000
  I2 I 0.72677 0.06415 0.72190 1.00000
  I3 I 0.67181 0.56103 0.19641 1.00000
  I4 I 0.81558 0.71232 0.85639 1.00000
  I5 I 0.20339 0.31910 0.19951 1.00000
  I6 I 0.25212 0.39029 0.75127 1.00000
  I7 I 0.29076 0.90905 0.24168 1.00000
  I8 I 0.22460 0.72613 0.51340 1.00000
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