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Cs3AcI6

Alexandria ALEX

Alex-ID: agm003573006 · Space group: P2_1/c (#14)

Basic Information

Formula
Cs3AcI6
Alex-ID
agm003573006
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,190.22
ų
Cell a
9.2419
Å
Cell b
9.8792
Å
Cell c
13.0481
Å
α angle
90.00
°
β angle
87.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3AcI6
Cs
6.00 · 30.0%
Ac
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.5749
eV/atom
Corrected total energy
-63.4549
eV
Raw total energy
-63.4549
eV

Electronic Structure

Indirect band gap
4.0098
eV
Direct band gap
4.0680
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Cs2AcI5 CsI

Computed at

2022-03-29 10:01:06.005132

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: agm003573006).

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 agm003573006
data_agm003573006
_cell_length_a     9.24190
_cell_length_b     9.87920
_cell_length_c     13.04808
_cell_angle_alpha  90.00000
_cell_angle_beta   87.53783
_cell_angle_gamma  90.00000
_cell_volume       1190.22375
_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 0.53240 0.92173 0.75980 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.46760 0.07827 0.24020 1.00000
  Cs4 Cs 0.03240 0.57827 0.25980 1.00000
  Cs5 Cs 0.00000 0.00000 0.50000 1.00000
  Cs6 Cs 0.96760 0.42173 0.74020 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  I1 I 0.71593 0.17862 0.94402 1.00000
  I2 I 0.66587 0.22722 0.58048 1.00000
  I3 I 0.63883 0.43839 0.26975 1.00000
  I4 I 0.36117 0.56161 0.73025 1.00000
  I5 I 0.33413 0.77278 0.41952 1.00000
  I6 I 0.28407 0.82138 0.05598 1.00000
  I7 I 0.21593 0.32138 0.44402 1.00000
  I8 I 0.16587 0.27278 0.08048 1.00000
  I9 I 0.13883 0.06161 0.76975 1.00000
  I10 I 0.86117 0.93839 0.23025 1.00000
  I11 I 0.83413 0.72722 0.91952 1.00000
  I12 I 0.78407 0.67862 0.55598 1.00000
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