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Cd3In

Alexandria ALEX

Alex-ID: agm008155653 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd3In
Alex-ID
agm008155653
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.36
ų
Cell a
9.6635
Å
Cell b
9.6635
Å
Cell c
9.6635
Å
α angle
152.71
°
β angle
152.71
°
γ angle
38.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3In
Cd
6.00 · 75.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-10.8330
eV
Raw total energy
-10.8330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
2.4550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4837_spg141

Decomposition

Cd4In3 Cd

Computed at

2024-05-09 11:52:14.796424

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: agm008155653).

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 agm008155653
data_agm008155653
_cell_length_a     9.66354
_cell_length_b     9.66354
_cell_length_c     9.66354
_cell_angle_alpha  152.71085
_cell_angle_beta   152.71085
_cell_angle_gamma  38.97612
_cell_volume       189.36369
_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 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.25000 0.75000 0.50000 1.00000
  Cd4 Cd 0.75000 0.25000 0.50000 1.00000
  Cd5 Cd 0.12494 0.12494 0.00000 1.00000
  Cd6 Cd 0.87506 0.87506 0.00000 1.00000
  In1 In 0.37467 0.37467 0.00000 1.00000
  In2 In 0.62533 0.62533 0.00000 1.00000
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