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CaH5CSI3

Alexandria ALEX

Alex-ID: agm006336003 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaH5CSI3
Alex-ID
agm006336003
Elements
5
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
520.91
ų
Cell a
4.6419
Å
Cell b
9.5488
Å
Cell c
12.1379
Å
α angle
89.72
°
β angle
89.46
°
γ angle
104.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaH5CSI3
Ca
2.00 · 9.1%
H
10.00 · 45.5%
C
2.00 · 9.1%
S
2.00 · 9.1%
I
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.6683
eV/atom
Corrected total energy
-87.1084
eV
Raw total energy
-85.7815
eV

Electronic Structure

Indirect band gap
3.7268
eV
Direct band gap
3.7268
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E5_8_spg1

Decomposition

H2S H4C CS14 CaI2 I

Computed at

2024-04-22 09:08:17.226132

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: agm006336003).

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 agm006336003
data_agm006336003
_cell_length_a     4.64193
_cell_length_b     9.54881
_cell_length_c     12.13787
_cell_angle_alpha  89.71886
_cell_angle_beta   89.45693
_cell_angle_gamma  104.46659
_cell_volume       520.91409
_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
  Ca1 Ca 0.99876 0.97079 0.71008 1.00000
  Ca2 Ca 0.01563 0.02798 0.21488 1.00000
  H1 H 0.61041 0.59342 0.99325 1.00000
  H2 H 0.72427 0.44659 0.06103 1.00000
  H3 H 0.99403 0.59375 0.99430 1.00000
  H4 H 0.46067 0.32587 0.88875 1.00000
  H5 H 0.88207 0.32721 0.88913 1.00000
  H6 H 0.01329 0.45891 0.52785 1.00000
  H7 H 0.33381 0.39061 0.49905 1.00000
  H8 H 0.37855 0.56418 0.56414 1.00000
  H9 H 0.06290 0.49072 0.32092 1.00000
  H10 H 0.16765 0.69059 0.39663 1.00000
  C1 C 0.76696 0.52436 0.99240 1.00000
  C2 C 0.24932 0.48780 0.50483 1.00000
  S1 S 0.72450 0.43030 0.86183 1.00000
  S2 S 0.30708 0.57767 0.37164 1.00000
  I1 I 0.60877 0.18477 0.64787 1.00000
  I2 I 0.40762 0.81983 0.14794 1.00000
  I3 I 0.63575 0.25314 0.26901 1.00000
  I4 I 0.38748 0.75526 0.77180 1.00000
  I5 I 0.06928 0.12846 0.95249 1.00000
  I6 I 0.93938 0.87181 0.45244 1.00000
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