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Cd4In8Si

Alexandria ALEX

Alex-ID: agm098008145 · Space group: P1 (#1)

Basic Information

Formula
Cd4In8Si
Alex-ID
agm098008145
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
341.45
ų
Cell a
5.4648
Å
Cell b
7.5399
Å
Cell c
9.0363
Å
α angle
70.45
°
β angle
103.06
°
γ angle
96.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4In8Si
Cd
4.00 · 30.8%
In
8.00 · 61.5%
Si
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
0.1263
eV/atom
Corrected total energy
-29.6324
eV
Raw total energy
-29.6324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0991
eV
DOS at Fermi level
4.5667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_213_spg2

Decomposition

Cd4In3 CdIn6 Si

Computed at

2025-06-22 13:55:24

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: agm098008145).

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 agm098008145
data_agm098008145
_cell_length_a     5.46482
_cell_length_b     7.53988
_cell_length_c     9.03631
_cell_angle_alpha  70.45398
_cell_angle_beta   103.06015
_cell_angle_gamma  96.73657
_cell_volume       341.44759
_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
  Cd1 Cd 0.94920 0.92428 0.92248 1.00000
  Cd2 Cd 0.82663 0.52623 0.94098 1.00000
  Cd3 Cd 0.15017 0.50192 0.53956 1.00000
  Cd4 Cd 0.95724 0.11627 0.55867 1.00000
  In1 In 0.82110 0.13462 0.20260 1.00000
  In2 In 0.70761 0.61724 0.22283 1.00000
  In3 In 0.72576 0.73133 0.56051 1.00000
  In4 In 0.62787 0.26995 0.71820 1.00000
  In5 In 0.26496 0.85538 0.27676 1.00000
  In6 In 0.39345 0.24816 0.36101 1.00000
  In7 In 0.27472 0.31857 0.95691 1.00000
  In8 In 0.32458 0.79155 0.74651 1.00000
  Si1 Si 0.47672 0.96450 0.99298 1.00000
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