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DyScIrO6

Alexandria ALEX

Alex-ID: agm005079986 · Space group: P-31c (#163)

Basic Information

Formula
DyScIrO6
Alex-ID
agm005079986
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
225.64
ų
Cell a
5.3940
Å
Cell b
5.3940
Å
Cell c
8.9550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyScIrO6
Dy
2.00 · 11.1%
Sc
2.00 · 11.1%
Ir
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-2.6081
eV/atom
Corrected total energy
-146.0361
eV
Raw total energy
-137.6086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3142
Total magnetisation
0.8721
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

DyIrO4 IrO3 DyO2 Sc2O3

Computed at

2022-08-09 20:00:53.473182

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: agm005079986).

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 agm005079986
data_agm005079986
_cell_length_a     5.39403
_cell_length_b     5.39403
_cell_length_c     8.95504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.64438
_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 0.33333 0.66667 0.25000 1.00000
  Dy2 Dy 0.66667 0.33333 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.25000 1.00000
  Ir2 Ir 0.33333 0.66667 0.75000 1.00000
  O1 O 0.68572 0.64192 0.12625 1.00000
  O2 O 0.95620 0.31428 0.12625 1.00000
  O3 O 0.31428 0.95620 0.62625 1.00000
  O4 O 0.04380 0.68572 0.87375 1.00000
  O5 O 0.35808 0.31428 0.37375 1.00000
  O6 O 0.95620 0.64192 0.37375 1.00000
  O7 O 0.64192 0.95620 0.87375 1.00000
  O8 O 0.68572 0.04380 0.37375 1.00000
  O9 O 0.04380 0.35808 0.62625 1.00000
  O10 O 0.35808 0.04380 0.12625 1.00000
  O11 O 0.64192 0.68572 0.62625 1.00000
  O12 O 0.31428 0.35808 0.87375 1.00000
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