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NaDy2IrO5

Alexandria ALEX

Alex-ID: agm005177871 · Space group: Immm (#71)

Basic Information

Formula
NaDy2IrO5
Alex-ID
agm005177871
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
125.13
ų
Cell a
3.9857
Å
Cell b
5.7301
Å
Cell c
6.4960
Å
α angle
116.17
°
β angle
107.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy2IrO5
Na
1.00 · 11.1%
Dy
2.00 · 22.2%
Ir
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
-2.6589
eV/atom
Corrected total energy
-68.1085
eV
Raw total energy
-64.5971
eV

Electronic Structure

Indirect band gap
0.1748
eV
Direct band gap
1.5482
eV
DOS at Fermi level
1.0767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Na2IrO3 Dy2Ir2O7 Dy2O3 Ir

Computed at

2023-01-17 13:53:34.348197

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: agm005177871).

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 agm005177871
data_agm005177871
_cell_length_a     3.98574
_cell_length_b     5.73013
_cell_length_c     6.49603
_cell_angle_alpha  116.17079
_cell_angle_beta   107.86545
_cell_angle_gamma  90.00000
_cell_volume       125.13137
_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
  Na1 Na 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.20960 0.20960 0.41921 1.00000
  Dy2 Dy 0.79040 0.79040 0.58079 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  O1 O 0.64879 0.92038 0.29757 1.00000
  O2 O 0.35121 0.07962 0.70243 1.00000
  O3 O 0.35121 0.62281 0.70243 1.00000
  O4 O 0.64879 0.37719 0.29757 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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