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Na4Y2(OsO4)3

Alexandria ALEX

Alex-ID: agm009458059 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Na4Y2(OsO4)3
Alex-ID
agm009458059
Elements
4
Sites
21
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
253.28
ų
Cell a
9.5424
Å
Cell b
9.5424
Å
Cell c
3.2118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Y2(OsO4)3
Na
4.00 · 19.0%
Y
2.00 · 9.5%
Os
3.00 · 14.3%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-2.1775
eV/atom
Corrected total energy
-157.1167
eV
Raw total energy
-148.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1902
Total magnetisation
7.0597
μB

Additional Information

Prototype ID

A2B3C4D12_9_spg189

Decomposition

Na2OsO4 NaOsO3 Y2O3 Os

Computed at

2024-05-10 07:39:54.527711

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: agm009458059).

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 agm009458059
data_agm009458059
_cell_length_a     9.54243
_cell_length_b     9.54243
_cell_length_c     3.21179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       253.27719
_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 0.69893 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.69893 0.50000 1.00000
  Na4 Na 0.30107 0.30107 0.50000 1.00000
  Y1 Y 0.33333 0.66667 0.50000 1.00000
  Y2 Y 0.66667 0.33333 0.50000 1.00000
  Os1 Os 0.33083 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.33083 0.00000 1.00000
  Os3 Os 0.66917 0.66917 0.00000 1.00000
  O1 O 0.19615 0.00000 0.50000 1.00000
  O2 O 0.00000 0.19615 0.50000 1.00000
  O3 O 0.80385 0.80385 0.50000 1.00000
  O4 O 0.45933 0.00000 0.50000 1.00000
  O5 O 0.00000 0.45933 0.50000 1.00000
  O6 O 0.54067 0.54067 0.50000 1.00000
  O7 O 0.23821 0.46089 0.00000 1.00000
  O8 O 0.53911 0.77732 0.00000 1.00000
  O9 O 0.46089 0.23821 0.00000 1.00000
  O10 O 0.22268 0.76179 0.00000 1.00000
  O11 O 0.77732 0.53911 0.00000 1.00000
  O12 O 0.76179 0.22268 0.00000 1.00000
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