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Ca8(InSi3)3

Alexandria ALEX

Alex-ID: agm008201192 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ca8(InSi3)3
Alex-ID
agm008201192
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
461.72
ų
Cell a
5.8500
Å
Cell b
5.8500
Å
Cell c
19.9467
Å
α angle
84.81
°
β angle
84.81
°
γ angle
42.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8(InSi3)3
Ca
8.00 · 40.0%
In
3.00 · 15.0%
Si
9.00 · 45.0%

Energy & Stability

Energy above hull
0.1052
eV/atom
Formation energy
-0.3483
eV/atom
Corrected total energy
-80.0980
eV
Raw total energy
-80.0980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8C9_3_spg12

Decomposition

CaSi2 CaIn2 CaSi

Computed at

2024-04-10 18:34:22.853781

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: agm008201192).

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 agm008201192
data_agm008201192
_cell_length_a     5.85001
_cell_length_b     5.85001
_cell_length_c     19.94672
_cell_angle_alpha  84.81371
_cell_angle_beta   84.81371
_cell_angle_gamma  42.81205
_cell_volume       461.72022
_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 0.53021 0.53021 0.31886 1.00000
  Ca2 Ca 0.28006 0.28006 0.06864 1.00000
  Ca3 Ca 0.03743 0.03743 0.82891 1.00000
  Ca4 Ca 0.78439 0.78439 0.57344 1.00000
  Ca5 Ca 0.21561 0.21561 0.42656 1.00000
  Ca6 Ca 0.96257 0.96257 0.17109 1.00000
  Ca7 Ca 0.71994 0.71994 0.93136 1.00000
  Ca8 Ca 0.46979 0.46979 0.68114 1.00000
  In1 In 0.75298 0.75298 0.75424 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.24702 0.24702 0.24576 1.00000
  Si1 Si 0.82070 0.82070 0.32338 1.00000
  Si2 Si 0.56514 0.56514 0.06840 1.00000
  Si3 Si 0.32949 0.32949 0.83200 1.00000
  Si4 Si 0.07403 0.07403 0.57787 1.00000
  Si5 Si 0.92597 0.92597 0.42213 1.00000
  Si6 Si 0.67051 0.67051 0.16800 1.00000
  Si7 Si 0.43486 0.43486 0.93160 1.00000
  Si8 Si 0.17930 0.17930 0.67662 1.00000
  Si9 Si 0.00000 0.00000 0.00000 1.00000
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