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Y3Cd2In

Alexandria ALEX

Alex-ID: agm017603504 · Space group: Cmmm (#65)

Basic Information

Formula
Y3Cd2In
Alex-ID
agm017603504
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
317.83
ų
Cell a
8.4348
Å
Cell b
8.4348
Å
Cell c
7.4479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Cd2In
Y
6.00 · 50.0%
Cd
4.00 · 33.3%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.4075
eV/atom
Corrected total energy
-52.9020
eV
Raw total energy
-52.9020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
11.6798
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Y4Cd3In Y2CdIn

Computed at

2024-12-30 06:04:37

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: agm017603504).

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 agm017603504
data_agm017603504
_cell_length_a     8.43481
_cell_length_b     8.43481
_cell_length_c     7.44793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.14430
_cell_volume       317.82886
_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 0.33354 0.66646 0.25148 1.00000
  Y2 Y 0.00000 0.00000 0.74746 1.00000
  Y3 Y 0.66646 0.33354 0.74852 1.00000
  Y4 Y 0.33354 0.66646 0.74852 1.00000
  Y5 Y 0.66646 0.33354 0.25148 1.00000
  Y6 Y 0.00000 0.00000 0.25254 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.83315 0.16685 0.50000 1.00000
  Cd4 Cd 0.16685 0.83315 0.50000 1.00000
  In1 In 0.83592 0.16408 0.00000 1.00000
  In2 In 0.16408 0.83592 0.00000 1.00000
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