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NaDyIrO4

Alexandria ALEX

Alex-ID: agm005288274 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
NaDyIrO4
Alex-ID
agm005288274
Elements
4
Sites
21
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
251.54
ų
Cell a
9.3703
Å
Cell b
9.3703
Å
Cell c
3.2533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDyIrO4
Na
3.00 · 14.3%
Dy
3.00 · 14.3%
Ir
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-2.3279
eV/atom
Corrected total energy
-152.7358
eV
Raw total energy
-144.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.0482
Total magnetisation
2.1346
μB

Additional Information

Prototype ID

ABCD4_123_spg38

Decomposition

Na2IrO3 Dy2Ir2O7 Dy2O3

Computed at

2023-05-08 19:30:12.018399

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: agm005288274).

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 agm005288274
data_agm005288274
_cell_length_a     9.37034
_cell_length_b     9.37034
_cell_length_c     3.25329
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.28613
_cell_volume       251.54057
_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 0.97948 0.97948 0.00000 1.00000
  Na2 Na 0.69747 0.99953 0.50000 1.00000
  Na3 Na 0.99953 0.69747 0.50000 1.00000
  Dy1 Dy 0.68614 0.34118 0.50000 1.00000
  Dy2 Dy 0.34118 0.68614 0.50000 1.00000
  Dy3 Dy 0.29853 0.29853 0.50000 1.00000
  Ir1 Ir 0.66697 0.66697 0.00000 1.00000
  Ir2 Ir 0.32633 0.00399 0.00000 1.00000
  Ir3 Ir 0.00399 0.32633 0.00000 1.00000
  O1 O 0.53818 0.53818 0.50000 1.00000
  O2 O 0.45334 0.00035 0.50000 1.00000
  O3 O 0.00035 0.45334 0.50000 1.00000
  O4 O 0.53447 0.78521 0.00000 1.00000
  O5 O 0.21536 0.75969 0.00000 1.00000
  O6 O 0.25796 0.45205 0.00000 1.00000
  O7 O 0.78521 0.53447 0.00000 1.00000
  O8 O 0.75969 0.21536 0.00000 1.00000
  O9 O 0.45205 0.25796 0.00000 1.00000
  O10 O 0.79696 0.79696 0.50000 1.00000
  O11 O 0.19295 0.01397 0.50000 1.00000
  O12 O 0.01397 0.19295 0.50000 1.00000
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