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Ca3Cd9In2

Alexandria ALEX

Alex-ID: agm005602220 · Space group: Immm (#71)

Basic Information

Formula
Ca3Cd9In2
Alex-ID
agm005602220
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
358.73
ų
Cell a
4.6883
Å
Cell b
9.1811
Å
Cell c
9.1811
Å
α angle
73.23
°
β angle
75.21
°
γ angle
75.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Cd9In2
Ca
3.00 · 21.4%
Cd
9.00 · 64.3%
In
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.2297
eV/atom
Corrected total energy
-23.0739
eV
Raw total energy
-23.0739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
6.8298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

CaCdIn CaCd6 CaIn2

Computed at

2023-06-13 23:04:45.640493

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: agm005602220).

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 agm005602220
data_agm005602220
_cell_length_a     4.68826
_cell_length_b     9.18112
_cell_length_c     9.18113
_cell_angle_alpha  73.23052
_cell_angle_beta   75.20741
_cell_angle_gamma  75.20742
_cell_volume       358.72860
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.70267 0.29733 0.29733 1.00000
  Ca3 Ca 0.29733 0.70267 0.70267 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.65542 0.97282 0.71633 1.00000
  Cd3 Cd 0.34458 0.02718 0.28367 1.00000
  Cd4 Cd 0.65542 0.71633 0.97282 1.00000
  Cd5 Cd 0.34458 0.28367 0.02718 1.00000
  Cd6 Cd 0.85579 0.85978 0.42864 1.00000
  Cd7 Cd 0.14421 0.14022 0.57136 1.00000
  Cd8 Cd 0.85579 0.42864 0.85978 1.00000
  Cd9 Cd 0.14421 0.57136 0.14022 1.00000
  In1 In 0.50000 0.31380 0.68620 1.00000
  In2 In 0.50000 0.68620 0.31380 1.00000
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