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Na4Pr2(IrO4)3

Alexandria ALEX

Alex-ID: agm009459752 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Na4Pr2(IrO4)3
Alex-ID
agm009459752
Elements
4
Sites
21
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
261.00
ų
Cell a
9.6040
Å
Cell b
9.6040
Å
Cell c
3.2674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Pr2(IrO4)3
Na
4.00 · 19.0%
Pr
2.00 · 9.5%
Ir
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0523
eV/atom
Corrected total energy
-144.0244
eV
Raw total energy
-135.5970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6677
Total magnetisation
3.9083
μB

Additional Information

Prototype ID

A2B3C4D12_9_spg189

Decomposition

Na4Pr2(IrO4)3

Computed at

2024-04-23 00:18:12.214822

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: agm009459752).

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 agm009459752
data_agm009459752
_cell_length_a     9.60396
_cell_length_b     9.60396
_cell_length_c     3.26741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.99678
_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 0.00000 0.00000 1.00000
  Na2 Na 0.70040 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.70040 0.50000 1.00000
  Na4 Na 0.29960 0.29960 0.50000 1.00000
  Pr1 Pr 0.33333 0.66667 0.50000 1.00000
  Pr2 Pr 0.66667 0.33333 0.50000 1.00000
  Ir1 Ir 0.32650 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.32650 0.00000 1.00000
  Ir3 Ir 0.67350 0.67350 0.00000 1.00000
  O1 O 0.19563 0.00000 0.50000 1.00000
  O2 O 0.00000 0.19563 0.50000 1.00000
  O3 O 0.80437 0.80437 0.50000 1.00000
  O4 O 0.45421 0.00000 0.50000 1.00000
  O5 O 0.00000 0.45421 0.50000 1.00000
  O6 O 0.54579 0.54579 0.50000 1.00000
  O7 O 0.23753 0.45025 0.00000 1.00000
  O8 O 0.54975 0.78729 0.00000 1.00000
  O9 O 0.45025 0.23753 0.00000 1.00000
  O10 O 0.21271 0.76247 0.00000 1.00000
  O11 O 0.78729 0.54975 0.00000 1.00000
  O12 O 0.76247 0.21271 0.00000 1.00000
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