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Na4Pr2(OsO4)3

Alexandria ALEX

Alex-ID: agm009459713 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Na4Pr2(OsO4)3
Alex-ID
agm009459713
Elements
4
Sites
21
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
262.93
ų
Cell a
9.6348
Å
Cell b
9.6348
Å
Cell c
3.2706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Pr2(OsO4)3
Na
4.00 · 19.0%
Pr
2.00 · 9.5%
Os
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-2.1339
eV/atom
Corrected total energy
-152.8445
eV
Raw total energy
-144.4170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9059
Total magnetisation
6.5699
μB

Additional Information

Prototype ID

A2B3C4D12_9_spg189

Decomposition

Na2OsO4 NaPr2OsO6 Os

Computed at

2024-05-10 07:38:56.136905

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: agm009459713).

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 agm009459713
data_agm009459713
_cell_length_a     9.63480
_cell_length_b     9.63480
_cell_length_c     3.27055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.92823
_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 0.69974 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.69974 0.50000 1.00000
  Na4 Na 0.30026 0.30026 0.50000 1.00000
  Pr1 Pr 0.33333 0.66667 0.50000 1.00000
  Pr2 Pr 0.66667 0.33333 0.50000 1.00000
  Os1 Os 0.32607 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.32607 0.00000 1.00000
  Os3 Os 0.67393 0.67393 0.00000 1.00000
  O1 O 0.19527 0.00000 0.50000 1.00000
  O2 O 0.00000 0.19527 0.50000 1.00000
  O3 O 0.80473 0.80473 0.50000 1.00000
  O4 O 0.45404 0.00000 0.50000 1.00000
  O5 O 0.00000 0.45404 0.50000 1.00000
  O6 O 0.54596 0.54596 0.50000 1.00000
  O7 O 0.23514 0.45027 0.00000 1.00000
  O8 O 0.54973 0.78487 0.00000 1.00000
  O9 O 0.45027 0.23514 0.00000 1.00000
  O10 O 0.21513 0.76486 0.00000 1.00000
  O11 O 0.78487 0.54973 0.00000 1.00000
  O12 O 0.76486 0.21513 0.00000 1.00000
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