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CdIn4

Alexandria ALEX

Alex-ID: agm005543967 · Space group: Fmmm (#69)

Basic Information

Formula
CdIn4
Alex-ID
agm005543967
Elements
2
Sites
5
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
133.02
ų
Cell a
3.3599
Å
Cell b
3.2511
Å
Cell c
14.3221
Å
α angle
86.53
°
β angle
83.26
°
γ angle
58.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn4
Cd
1.00 · 20.0%
In
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
0.0616
eV/atom
Corrected total energy
-11.6942
eV
Raw total energy
-11.6942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
2.2848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_286_spg69

Decomposition

Cd4In3 CdIn6

Computed at

2023-05-28 22:39:26.849249

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: agm005543967).

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 agm005543967
data_agm005543967
_cell_length_a     3.35989
_cell_length_b     3.25111
_cell_length_c     14.32208
_cell_angle_alpha  86.52761
_cell_angle_beta   83.26384
_cell_angle_gamma  58.88686
_cell_volume       133.01558
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.59676 0.00000 0.80648 1.00000
  In2 In 0.19849 1.00000 0.60302 1.00000
  In3 In 0.80151 0.00000 0.39698 1.00000
  In4 In 0.40324 1.00000 0.19352 1.00000
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