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Ca8Sb3AsI4

Alexandria ALEX

Alex-ID: agm082005451 · Space group: R-3m (#166)

Basic Information

Formula
Ca8Sb3AsI4
Alex-ID
agm082005451
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
548.64
ų
Cell a
9.1431
Å
Cell b
9.1431
Å
Cell c
9.1431
Å
α angle
60.67
°
β angle
60.67
°
γ angle
60.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Sb3AsI4
Ca
8.00 · 50.0%
Sb
3.00 · 18.8%
As
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-1.2786
eV/atom
Corrected total energy
-59.6906
eV
Raw total energy
-59.6906
eV

Electronic Structure

Indirect band gap
1.1834
eV
Direct band gap
1.1834
eV
DOS at Fermi level
-0.0030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

Ca3SbI3 Ca8Sb5I Ca3AsI3

Computed at

2025-02-22 22:31:06

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: agm082005451).

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 agm082005451
data_agm082005451
_cell_length_a     9.14309
_cell_length_b     9.14309
_cell_length_c     9.14309
_cell_angle_alpha  60.67014
_cell_angle_beta   60.67014
_cell_angle_gamma  60.67014
_cell_volume       548.63589
_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 0.77186 0.20160 0.77186 1.00000
  Ca2 Ca 0.22814 0.79840 0.22814 1.00000
  Ca3 Ca 0.20160 0.77186 0.77186 1.00000
  Ca4 Ca 0.79840 0.22814 0.22814 1.00000
  Ca5 Ca 0.77186 0.77186 0.20160 1.00000
  Ca6 Ca 0.22814 0.22814 0.79840 1.00000
  Ca7 Ca 0.23615 0.23615 0.23615 1.00000
  Ca8 Ca 0.76385 0.76385 0.76385 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 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 0.50000 0.50000 1.00000
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