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CaIn6SiH12

Alexandria ALEX

Alex-ID: agm079227369 · Space group: Pm-3 (#200)

Alexandria Database API

Basic Information

Formula
CaIn6SiH12
Alex-ID
agm079227369
Elements
4
Sites
20
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
245.66
ų
Cell a
6.2630
Å
Cell b
6.2630
Å
Cell c
6.2630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIn6SiH12
Ca
1.00 · 5.0%
In
6.00 · 30.0%
Si
1.00 · 5.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4566
eV/atom
Formation energy
0.3005
eV/atom
Corrected total energy
-56.9090
eV
Raw total energy
-56.9090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D12_25_spg200

Decomposition

SiH20 CaH2 In SiH4

Computed at

2025-06-11 16:05:22

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: agm079227369).

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 agm079227369
data_agm079227369
_cell_length_a     6.26297
_cell_length_b     6.26297
_cell_length_c     6.26297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.66374
_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 0.50000 0.50000 0.50000 1.00000
  In1 In 0.76324 0.00000 0.50000 1.00000
  In2 In 0.23676 0.00000 0.50000 1.00000
  In3 In 0.50000 0.76324 0.00000 1.00000
  In4 In 0.50000 0.23676 0.00000 1.00000
  In5 In 0.00000 0.50000 0.76324 1.00000
  In6 In 0.00000 0.50000 0.23676 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69039 0.50000 0.83098 1.00000
  H2 H 0.30961 0.50000 0.83098 1.00000
  H3 H 0.30961 0.50000 0.16902 1.00000
  H4 H 0.69039 0.50000 0.16902 1.00000
  H5 H 0.83098 0.69039 0.50000 1.00000
  H6 H 0.83098 0.30961 0.50000 1.00000
  H7 H 0.16902 0.30961 0.50000 1.00000
  H8 H 0.16902 0.69039 0.50000 1.00000
  H9 H 0.50000 0.83098 0.69039 1.00000
  H10 H 0.50000 0.83098 0.30961 1.00000
  H11 H 0.50000 0.16902 0.30961 1.00000
  H12 H 0.50000 0.16902 0.69039 1.00000
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