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CaYCd4

Alexandria ALEX

Alex-ID: agm016311577 · Space group: Immm (#71)

Basic Information

Formula
CaYCd4
Alex-ID
agm016311577
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.95
ų
Cell a
6.1237
Å
Cell b
6.1237
Å
Cell c
6.1237
Å
α angle
132.24
°
β angle
108.25
°
γ angle
90.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaYCd4
Ca
1.00 · 16.7%
Y
1.00 · 16.7%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-14.1151
eV
Raw total energy
-14.1151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4090_spg146

Decomposition

CaYCd4

Computed at

2025-01-14 09:21:48

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: agm016311577).

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 agm016311577
data_agm016311577
_cell_length_a     6.12366
_cell_length_b     6.12366
_cell_length_c     6.12366
_cell_angle_alpha  132.24162
_cell_angle_beta   108.25120
_cell_angle_gamma  90.83413
_cell_volume       152.95044
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.07354 0.33308 0.74046 1.00000
  Cd2 Cd 0.40737 0.66692 0.74046 1.00000
  Cd3 Cd 0.92646 0.66692 0.25954 1.00000
  Cd4 Cd 0.59263 0.33308 0.25954 1.00000
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