Navigation

HEAS Data Platform · Materials Science Database

Ca8SbAs3I4

Alexandria ALEX

Alex-ID: agm052394818 · Space group: R-3m (#166)

Basic Information

Formula
Ca8SbAs3I4
Alex-ID
agm052394818
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
518.86
ų
Cell a
9.1185
Å
Cell b
9.1185
Å
Cell c
9.1185
Å
α angle
58.59
°
β angle
58.59
°
γ angle
58.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8SbAs3I4
Ca
8.00 · 50.0%
Sb
1.00 · 6.3%
As
3.00 · 18.8%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.3586
eV/atom
Corrected total energy
-62.0261
eV
Raw total energy
-62.0261
eV

Electronic Structure

Indirect band gap
1.3265
eV
Direct band gap
1.3265
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ca8Sb5I Ca3AsI3 Ca2AsI

Computed at

2025-01-04 00:58:54

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: agm052394818).

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 agm052394818
data_agm052394818
_cell_length_a     9.11853
_cell_length_b     9.11853
_cell_length_c     9.11853
_cell_angle_alpha  58.59256
_cell_angle_beta   58.59256
_cell_angle_gamma  58.59256
_cell_volume       518.86401
_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 0.73765 0.22170 0.73765 1.00000
  Ca2 Ca 0.73765 0.73765 0.22170 1.00000
  Ca3 Ca 0.76875 0.76875 0.76875 1.00000
  Ca4 Ca 0.22170 0.73765 0.73765 1.00000
  Ca5 Ca 0.77830 0.26235 0.26235 1.00000
  Ca6 Ca 0.23125 0.23125 0.23125 1.00000
  Ca7 Ca 0.26235 0.26235 0.77830 1.00000
  Ca8 Ca 0.26235 0.77830 0.26235 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
  I3 I 0.50000 0.50000 0.00000 1.00000
  I4 I 0.50000 0.00000 0.50000 1.00000
Get direct link