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Nd2AgIrO6

Alexandria ALEX

Alex-ID: agm004949892 · Space group: R3 (#146)

Basic Information

Formula
Nd2AgIrO6
Alex-ID
agm004949892
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
155.52
ų
Cell a
5.8379
Å
Cell b
5.8378
Å
Cell c
6.2552
Å
α angle
62.18
°
β angle
62.18
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AgIrO6
Nd
2.00 · 20.0%
Ag
1.00 · 10.0%
Ir
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
-2.3093
eV/atom
Corrected total energy
-74.0993
eV
Raw total energy
-69.8855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
4.7262
Total magnetisation
2.0503
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ag2O Ag2Ir2O7 AgO Nd5(IrO6)2

Computed at

2022-07-29 05:45:43.128596

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: agm004949892).

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 agm004949892
data_agm004949892
_cell_length_a     5.83785
_cell_length_b     5.83782
_cell_length_c     6.25525
_cell_angle_alpha  62.18087
_cell_angle_beta   62.18195
_cell_angle_gamma  59.99808
_cell_volume       155.51989
_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
  Nd1 Nd 0.53059 0.53058 0.40824 1.00000
  Nd2 Nd 0.01219 0.01218 0.96346 1.00000
  Ag1 Ag 0.76422 0.76423 0.70731 1.00000
  Ir1 Ir 0.32986 0.32986 0.01043 1.00000
  O1 O 0.55746 0.25883 0.20813 1.00000
  O2 O 0.25880 0.97558 0.20815 1.00000
  O3 O 0.97557 0.55746 0.20812 1.00000
  O4 O 0.39453 0.68576 0.76710 1.00000
  O5 O 0.68577 0.15258 0.76714 1.00000
  O6 O 0.15260 0.39453 0.76711 1.00000
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