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Dy2CdO6

Alexandria ALEX

Alex-ID: agm097064597 · Space group: Pm (#6)

Basic Information

Formula
Dy2CdO6
Alex-ID
agm097064597
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
136.97
ų
Cell a
4.1445
Å
Cell b
3.8487
Å
Cell c
8.5911
Å
α angle
90.00
°
β angle
88.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2CdO6
Dy
2.00 · 22.2%
Cd
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
-2.4441
eV/atom
Corrected total energy
-61.8772
eV
Raw total energy
-57.6635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
3.6801
Total magnetisation
1.6769
μB

Additional Information

Prototype ID

AB2C6_3898_spg2

Decomposition

CdO4 CdO DyO2

Computed at

2025-04-07 03:48:04

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: agm097064597).

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 agm097064597
data_agm097064597
_cell_length_a     4.14449
_cell_length_b     3.84866
_cell_length_c     8.59112
_cell_angle_alpha  90.00000
_cell_angle_beta   88.25434
_cell_angle_gamma  90.00000
_cell_volume       136.97094
_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
  Dy1 Dy 0.83415 0.50000 0.02106 1.00000
  Dy2 Dy 0.30716 0.50000 0.64419 1.00000
  Cd1 Cd 0.32887 0.00000 0.26607 1.00000
  O1 O 0.52034 0.00000 0.90779 1.00000
  O2 O 0.31642 0.00000 0.51940 1.00000
  O3 O 0.33214 0.50000 0.12693 1.00000
  O4 O 0.80141 0.50000 0.74803 1.00000
  O5 O 0.83831 0.00000 0.16152 1.00000
  O6 O 0.22120 0.00000 0.85500 1.00000
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