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Y3Er2Cd3

Alexandria ALEX

Alex-ID: agm005577656 · Space group: Immm (#71)

Basic Information

Formula
Y3Er2Cd3
Alex-ID
agm005577656
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
221.03
ų
Cell a
3.7255
Å
Cell b
5.3459
Å
Cell c
11.5664
Å
α angle
103.36
°
β angle
99.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er2Cd3
Y
3.00 · 37.5%
Er
2.00 · 25.0%
Cd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-33.3415
eV
Raw total energy
-33.3415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4426
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

YErCd YCd

Computed at

2023-06-08 10:07:47.605187

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: agm005577656).

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 agm005577656
data_agm005577656
_cell_length_a     3.72552
_cell_length_b     5.34587
_cell_length_c     11.56639
_cell_angle_alpha  103.36156
_cell_angle_beta   99.26782
_cell_angle_gamma  90.00000
_cell_volume       221.03066
_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 0.37636 0.37636 0.75272 1.00000
  Y2 Y 0.62364 0.62364 0.24728 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.26638 0.76638 0.53277 1.00000
  Er2 Er 0.73362 0.23362 0.46723 1.00000
  Cd1 Cd 0.88209 0.88209 0.76419 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.11791 0.11791 0.23581 1.00000
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