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Sr4CaI8

Alexandria ALEX

Alex-ID: agm098037547 · Space group: P1 (#1)

Basic Information

Formula
Sr4CaI8
Alex-ID
agm098037547
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
638.10
ų
Cell a
7.7984
Å
Cell b
9.6407
Å
Cell c
10.0426
Å
α angle
58.27
°
β angle
96.30
°
γ angle
94.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4CaI8
Sr
4.00 · 30.8%
Ca
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
-1.4469
eV/atom
Corrected total energy
-39.9714
eV
Raw total energy
-39.9714
eV

Electronic Structure

Indirect band gap
0.2965
eV
Direct band gap
0.3921
eV
DOS at Fermi level
0.2375
Total magnetisation
0.0312
μB

Additional Information

Prototype ID

AB4C8_543_spg12

Decomposition

Ca SrI2

Computed at

2025-06-20 19:56:33

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: agm098037547).

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 agm098037547
data_agm098037547
_cell_length_a     7.79841
_cell_length_b     9.64066
_cell_length_c     10.04262
_cell_angle_alpha  58.27240
_cell_angle_beta   96.29619
_cell_angle_gamma  94.56282
_cell_volume       638.10304
_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 0.88934 0.98817 0.01515 1.00000
  Sr2 Sr 0.01526 0.49726 0.01513 1.00000
  Sr3 Sr 0.03187 0.45198 0.55065 1.00000
  Sr4 Sr 0.04083 0.98217 0.52143 1.00000
  Ca1 Ca 0.36983 0.08427 0.91807 1.00000
  I1 I 0.22058 0.14710 0.17595 1.00000
  I2 I 0.21251 0.70784 0.16836 1.00000
  I3 I 0.25895 0.63917 0.71708 1.00000
  I4 I 0.34983 0.22464 0.55949 1.00000
  I5 I 0.78831 0.78600 0.38322 1.00000
  I6 I 0.80879 0.31445 0.33770 1.00000
  I7 I 0.73827 0.35679 0.83112 1.00000
  I8 I 0.77563 0.82015 0.80665 1.00000
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