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Ca7SI12

Alexandria ALEX

Alex-ID: agm005806728 · Space group: R-3 (#148)

Basic Information

Formula
Ca7SI12
Alex-ID
agm005806728
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
815.10
ų
Cell a
9.9430
Å
Cell b
9.9430
Å
Cell c
9.9430
Å
α angle
107.16
°
β angle
107.16
°
γ angle
107.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7SI12
Ca
7.00 · 35.0%
S
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-1.6601
eV/atom
Corrected total energy
-69.9445
eV
Raw total energy
-69.2810
eV

Electronic Structure

Indirect band gap
3.2304
eV
Direct band gap
3.2806
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

CaS CaI2

Computed at

2023-07-16 09:50:53.387546

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: agm005806728).

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 agm005806728
data_agm005806728
_cell_length_a     9.94298
_cell_length_b     9.94298
_cell_length_c     9.94298
_cell_angle_alpha  107.15752
_cell_angle_beta   107.15752
_cell_angle_gamma  107.15752
_cell_volume       815.10104
_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 0.96960 0.67168 0.89105 1.00000
  Ca2 Ca 0.32832 0.10895 0.03040 1.00000
  Ca3 Ca 0.10895 0.03040 0.32832 1.00000
  Ca4 Ca 0.50000 0.50000 0.50000 1.00000
  Ca5 Ca 0.89105 0.96960 0.67168 1.00000
  Ca6 Ca 0.67168 0.89105 0.96960 1.00000
  Ca7 Ca 0.03040 0.32832 0.10895 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92355 0.31275 0.77709 1.00000
  I2 I 0.68725 0.22291 0.07645 1.00000
  I3 I 0.45342 0.15191 0.37659 1.00000
  I4 I 0.84809 0.62341 0.54658 1.00000
  I5 I 0.22291 0.07645 0.68725 1.00000
  I6 I 0.62341 0.54658 0.84809 1.00000
  I7 I 0.37659 0.45342 0.15191 1.00000
  I8 I 0.77709 0.92355 0.31275 1.00000
  I9 I 0.15191 0.37659 0.45342 1.00000
  I10 I 0.54658 0.84809 0.62341 1.00000
  I11 I 0.31275 0.77709 0.92355 1.00000
  I12 I 0.07645 0.68725 0.22291 1.00000
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