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Y2Sc2Cd3

Alexandria ALEX

Alex-ID: agm012353696 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Y2Sc2Cd3
Alex-ID
agm012353696
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
174.80
ų
Cell a
13.5708
Å
Cell b
13.5708
Å
Cell c
13.5708
Å
α angle
164.66
°
β angle
164.66
°
γ angle
21.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Sc2Cd3
Y
2.00 · 28.6%
Sc
2.00 · 28.6%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.2591
eV/atom
Corrected total energy
-30.1735
eV
Raw total energy
-30.1735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.9824
Total magnetisation
1.8191
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Sc2Cd YCd

Computed at

2025-05-28 05:56:47

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: agm012353696).

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 agm012353696
data_agm012353696
_cell_length_a     13.57082
_cell_length_b     13.57082
_cell_length_c     13.57082
_cell_angle_alpha  164.66358
_cell_angle_beta   164.66358
_cell_angle_gamma  21.75473
_cell_volume       174.80450
_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 0.42605 0.42605 0.00000 1.00000
  Y2 Y 0.57395 0.57395 0.00000 1.00000
  Sc1 Sc 0.28734 0.28734 0.00000 1.00000
  Sc2 Sc 0.71266 0.71266 0.00000 1.00000
  Cd1 Cd 0.15087 0.15087 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.84913 0.84913 0.00000 1.00000
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