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Cs2CaI4

Alexandria ALEX

Alex-ID: agm014075984 · Space group: C2/m (#12)

Basic Information

Formula
Cs2CaI4
Alex-ID
agm014075984
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.58
ų
Cell a
8.0148
Å
Cell b
8.0148
Å
Cell c
10.2078
Å
α angle
65.86
°
β angle
114.14
°
γ angle
144.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CaI4
Cs
2.00 · 28.6%
Ca
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-1.5757
eV/atom
Corrected total energy
-20.9455
eV
Raw total energy
-20.9455
eV

Electronic Structure

Indirect band gap
3.5515
eV
Direct band gap
3.6004
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4681_spg2

Decomposition

CsCaI3 Cs4CaI6

Computed at

2025-01-14 09:10:49

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: agm014075984).

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 agm014075984
data_agm014075984
_cell_length_a     8.01476
_cell_length_b     8.01476
_cell_length_c     10.20776
_cell_angle_alpha  65.86006
_cell_angle_beta   114.13994
_cell_angle_gamma  144.78019
_cell_volume       341.57800
_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 0.34188 0.65812 0.32884 1.00000
  Cs2 Cs 0.65812 0.34188 0.67116 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  I1 I 0.05789 0.94211 0.33460 1.00000
  I2 I 0.94211 0.05789 0.66540 1.00000
  I3 I 0.35135 0.64865 0.94957 1.00000
  I4 I 0.64865 0.35135 0.05043 1.00000
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