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CaDyCo

Alexandria ALEX

Alex-ID: agm005685818 · Space group: Cmcm (#63)

Basic Information

Formula
CaDyCo
Alex-ID
agm005685818
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
161.65
ų
Cell a
3.8671
Å
Cell b
3.8957
Å
Cell c
10.9054
Å
α angle
100.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaDyCo
Ca
2.00 · 33.3%
Dy
2.00 · 33.3%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.1017
eV/atom
Corrected total energy
-28.0696
eV
Raw total energy
-28.0696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.1673
Total magnetisation
0.7258
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Ca DyCo

Computed at

2023-06-17 01:33:17.804161

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: agm005685818).

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 agm005685818
data_agm005685818
_cell_length_a     3.86708
_cell_length_b     3.89569
_cell_length_c     10.90539
_cell_angle_alpha  100.28900
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.64717
_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 0.25000 0.31458 0.62916 1.00000
  Ca2 Ca 0.75000 0.68542 0.37084 1.00000
  Dy1 Dy 0.25000 0.06892 0.13784 1.00000
  Dy2 Dy 0.75000 0.93108 0.86216 1.00000
  Co1 Co 0.25000 0.47058 0.94116 1.00000
  Co2 Co 0.75000 0.52942 0.05884 1.00000
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