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Y(Cd3In)2

Alexandria ALEX

Alex-ID: agm005690689 · Space group: C2/m (#12)

Basic Information

Formula
Y(Cd3In)2
Alex-ID
agm005690689
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.70
ų
Cell a
4.2538
Å
Cell b
7.3552
Å
Cell c
8.2779
Å
α angle
63.62
°
β angle
82.47
°
γ angle
72.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Cd3In)2
Y
1.00 · 11.1%
Cd
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.0857
eV/atom
Corrected total energy
-18.3150
eV
Raw total energy
-18.3150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1157_spg12

Decomposition

YCdIn2 Cd

Computed at

2023-07-10 15:47:20.155665

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: agm005690689).

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 agm005690689
data_agm005690689
_cell_length_a     4.25383
_cell_length_b     7.35517
_cell_length_c     8.27794
_cell_angle_alpha  63.62379
_cell_angle_beta   82.46799
_cell_angle_gamma  72.83945
_cell_volume       221.70480
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.17112 0.82671 0.68277 1.00000
  Cd2 Cd 0.82888 0.17329 0.31723 1.00000
  Cd3 Cd 0.32305 0.34727 1.00000 1.00000
  Cd4 Cd 0.17112 0.50948 0.31723 1.00000
  Cd5 Cd 0.82888 0.49052 0.68277 1.00000
  Cd6 Cd 0.67695 0.65273 0.00000 1.00000
  In1 In 0.50000 0.83251 0.33498 1.00000
  In2 In 0.50000 0.16749 0.66502 1.00000
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