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Na2PrIO6

Alexandria ALEX

Alex-ID: agm061671306 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Na2PrIO6
Alex-ID
agm061671306
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
143.36
ų
Cell a
6.0778
Å
Cell b
6.0778
Å
Cell c
6.0778
Å
α angle
55.82
°
β angle
55.82
°
γ angle
55.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PrIO6
Na
2.00 · 20.0%
Pr
1.00 · 10.0%
I
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-2.0186
eV/atom
Corrected total energy
-58.9073
eV
Raw total energy
-54.6936
eV

Electronic Structure

Indirect band gap
2.4930
eV
Direct band gap
2.5173
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

Na2PrIO6

Computed at

2024-12-05 23:53:58

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: agm061671306).

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 agm061671306
data_agm061671306
_cell_length_a     6.07782
_cell_length_b     6.07782
_cell_length_c     6.07782
_cell_angle_alpha  55.81833
_cell_angle_beta   55.81833
_cell_angle_gamma  55.81833
_cell_volume       143.36314
_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 0.21931 0.21931 0.21931 1.00000
  Na2 Na 0.78069 0.78069 0.78069 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  I1 I 0.50000 0.50000 0.50000 1.00000
  O1 O 0.26860 0.80758 0.63607 1.00000
  O2 O 0.63607 0.26860 0.80758 1.00000
  O3 O 0.80758 0.63607 0.26860 1.00000
  O4 O 0.36393 0.73140 0.19242 1.00000
  O5 O 0.19242 0.36393 0.73140 1.00000
  O6 O 0.73140 0.19242 0.36393 1.00000
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