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CsCaThI6

Alexandria ALEX

Alex-ID: agm063377568 · Space group: P-31c (#163)

Basic Information

Formula
CsCaThI6
Alex-ID
agm063377568
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
994.93
ų
Cell a
8.0851
Å
Cell b
8.0851
Å
Cell c
17.5748
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaThI6
Cs
2.00 · 11.1%
Ca
2.00 · 11.1%
Th
2.00 · 11.1%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-1.3194
eV/atom
Corrected total energy
-62.9132
eV
Raw total energy
-62.9132
eV

Electronic Structure

Indirect band gap
0.0244
eV
Direct band gap
0.1087
eV
DOS at Fermi level
12.9654
Total magnetisation
2.1073
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

CsThI4 CaI2

Computed at

2024-11-14 06:17:00.576037

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: agm063377568).

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 agm063377568
data_agm063377568
_cell_length_a     8.08513
_cell_length_b     8.08513
_cell_length_c     17.57476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       994.93201
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Ca1 Ca 0.33333 0.66667 0.25000 1.00000
  Ca2 Ca 0.66667 0.33333 0.75000 1.00000
  Th1 Th 0.66667 0.33333 0.25000 1.00000
  Th2 Th 0.33333 0.66667 0.75000 1.00000
  I1 I 0.63020 0.62932 0.14479 1.00000
  I2 I 0.99912 0.36980 0.14479 1.00000
  I3 I 0.36980 0.99912 0.64479 1.00000
  I4 I 0.00088 0.63020 0.85521 1.00000
  I5 I 0.37068 0.36980 0.35521 1.00000
  I6 I 0.99912 0.62932 0.35521 1.00000
  I7 I 0.62932 0.99912 0.85521 1.00000
  I8 I 0.63020 0.00088 0.35521 1.00000
  I9 I 0.00088 0.37068 0.64479 1.00000
  I10 I 0.37068 0.00088 0.14479 1.00000
  I11 I 0.62932 0.63020 0.64479 1.00000
  I12 I 0.36980 0.37068 0.85521 1.00000
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