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Ca6Cd2In

Alexandria ALEX

Alex-ID: agm005698808 · Space group: Immm (#71)

Basic Information

Formula
Ca6Cd2In
Alex-ID
agm005698808
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
599.64
ų
Cell a
9.2086
Å
Cell b
9.2086
Å
Cell c
9.2086
Å
α angle
106.24
°
β angle
111.65
°
γ angle
110.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Cd2In
Ca
12.00 · 66.7%
Cd
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.2604
eV/atom
Corrected total energy
-37.9461
eV
Raw total energy
-37.9461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
17.1258
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Ca5Cd3 Ca8In3

Computed at

2023-07-06 13:26:54.869822

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: agm005698808).

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 agm005698808
data_agm005698808
_cell_length_a     9.20860
_cell_length_b     9.20860
_cell_length_c     9.20860
_cell_angle_alpha  106.23800
_cell_angle_beta   111.64741
_cell_angle_gamma  110.57775
_cell_volume       599.63646
_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 0.54438 0.72548 0.81890 1.00000
  Ca2 Ca 0.45562 0.27452 0.18110 1.00000
  Ca3 Ca 0.09342 0.27452 0.81890 1.00000
  Ca4 Ca 0.90658 0.72548 0.18110 1.00000
  Ca5 Ca 0.80595 0.75062 0.55657 1.00000
  Ca6 Ca 0.19405 0.24938 0.44343 1.00000
  Ca7 Ca 0.19405 0.75062 0.94468 1.00000
  Ca8 Ca 0.80595 0.24938 0.05532 1.00000
  Ca9 Ca 0.71870 0.38899 0.67029 1.00000
  Ca10 Ca 0.28130 0.61101 0.32971 1.00000
  Ca11 Ca 0.28130 0.95158 0.67029 1.00000
  Ca12 Ca 0.71870 0.04842 0.32971 1.00000
  Cd1 Cd 0.50000 0.36675 0.86675 1.00000
  Cd2 Cd 0.50000 0.63325 0.13325 1.00000
  Cd3 Cd 0.64800 0.00000 0.64800 1.00000
  Cd4 Cd 0.35200 1.00000 0.35200 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
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