Navigation

HEAS Data Platform · Materials Science Database

Dy2ZnPdO6

Alexandria ALEX

Alex-ID: agm004968151 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Dy2ZnPdO6
Alex-ID
agm004968151
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
237.13
ų
Cell a
5.3515
Å
Cell b
5.7479
Å
Cell c
7.7090
Å
α angle
90.00
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ZnPdO6
Dy
4.00 · 20.0%
Zn
2.00 · 10.0%
Pd
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-2.6142
eV/atom
Corrected total energy
-143.1385
eV
Raw total energy
-134.7111
eV

Electronic Structure

Indirect band gap
1.3113
eV
Direct band gap
1.3522
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Dy2Pd2O7 ZnO Dy2O3

Computed at

2022-08-01 06:52:59.890252

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: agm004968151).

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 agm004968151
data_agm004968151
_cell_length_a     5.35152
_cell_length_b     5.74789
_cell_length_c     7.70900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01760
_cell_angle_gamma  90.00000
_cell_volume       237.12848
_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 0.02431 0.92263 0.25145 1.00000
  Dy2 Dy 0.52431 0.57737 0.75145 1.00000
  Dy3 Dy 0.97569 0.07737 0.74855 1.00000
  Dy4 Dy 0.47569 0.42263 0.24855 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  O1 O 0.31042 0.68961 0.06047 1.00000
  O2 O 0.81042 0.81039 0.56047 1.00000
  O3 O 0.68958 0.31039 0.93953 1.00000
  O4 O 0.18958 0.18961 0.43953 1.00000
  O5 O 0.31771 0.69798 0.43539 1.00000
  O6 O 0.81771 0.80202 0.93539 1.00000
  O7 O 0.68229 0.30202 0.56461 1.00000
  O8 O 0.18229 0.19798 0.06461 1.00000
  O9 O 0.87387 0.54868 0.24669 1.00000
  O10 O 0.37387 0.95132 0.74669 1.00000
  O11 O 0.12613 0.45132 0.75331 1.00000
  O12 O 0.62613 0.04868 0.25331 1.00000
Get direct link