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DyCrCd

Alexandria ALEX

Alex-ID: agm002265686 · Space group: P-62m (#189)

Basic Information

Formula
DyCrCd
Alex-ID
agm002265686
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
204.82
ų
Cell a
3.7454
Å
Cell b
7.9466
Å
Cell c
7.9466
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCrCd
Cr
3.00 · 33.3%
Cd
3.00 · 33.3%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3804
eV/atom
Formation energy
0.1727
eV/atom
Corrected total energy
-43.8980
eV
Raw total energy
-43.8980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
24.8473
Total magnetisation
11.2264
μB

Additional Information

Prototype ID

ABC_11_spg189

Decomposition

Cr DyCd

Computed at

2018-10-01 10:41:03

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: agm002265686).

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 agm002265686
data_agm002265686
_cell_length_a     3.74539
_cell_length_b     7.94655
_cell_length_c     7.94656
_cell_angle_alpha  120.00097
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.82427
_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
  Cr1 Cr 0.50000 0.33333 0.66666 1.00000
  Cr2 Cr 0.50000 0.66666 0.33334 1.00000
  Cr3 Cr 0.00000 0.00001 0.00001 1.00000
  Cd1 Cd 0.50000 0.27242 0.27242 1.00000
  Cd2 Cd 0.50000 0.72759 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.72759 1.00000
  Dy1 Dy 0.00000 0.60148 0.60149 1.00000
  Dy2 Dy 0.00000 0.39852 0.99999 1.00000
  Dy3 Dy 0.00000 0.00000 0.39853 1.00000
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