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Y6ErCd5

Alexandria ALEX

Alex-ID: agm006132575 · Space group: Immm (#71)

Basic Information

Formula
Y6ErCd5
Alex-ID
agm006132575
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
327.46
ų
Cell a
5.2688
Å
Cell b
7.7548
Å
Cell c
9.2848
Å
α angle
114.68
°
β angle
106.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6ErCd5
Y
6.00 · 50.0%
Cd
5.00 · 41.7%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.2389
eV/atom
Corrected total energy
-50.8255
eV
Raw total energy
-50.8255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
15.0135
Total magnetisation
0.7771
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

YErCd Y2Cd YCd

Computed at

2023-09-11 20:44:14.790535

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: agm006132575).

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 agm006132575
data_agm006132575
_cell_length_a     5.26876
_cell_length_b     7.75479
_cell_length_c     9.28478
_cell_angle_alpha  114.68357
_cell_angle_beta   106.48291
_cell_angle_gamma  90.00023
_cell_volume       327.45924
_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 0.82921 0.57369 0.65845 1.00000
  Y2 Y 0.82924 0.08476 0.65845 1.00000
  Y3 Y 0.49998 0.73205 1.00000 1.00000
  Y4 Y 0.50002 0.26795 0.00000 1.00000
  Y5 Y 0.17076 0.91524 0.34155 1.00000
  Y6 Y 0.17079 0.42631 0.34155 1.00000
  Cd1 Cd 0.65232 0.15232 0.30464 1.00000
  Cd2 Cd 0.33132 0.33132 0.66264 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Cd4 Cd 0.66868 0.66868 0.33736 1.00000
  Cd5 Cd 0.34768 0.84768 0.69536 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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