Na2Y3RuO8
Alexandria ALEXAlex-ID: agm071376331 · Space group: P4_332 (#212)
Basic Information
Formula
Na2Y3RuO8
Alex-ID
agm071376331
Elements
4
Sites
56
Space group
P4_332 (#212)
Crystal system
cubic
Volume
854.26
ų
Cell a
9.4885
Å
Cell b
9.4885
Å
Cell c
9.4885
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Na2Y3RuO8
Na
8.00 · 14.3%
Y
12.00 · 21.4%
Ru
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0597
eV/atom
Formation energy
-2.8517
eV/atom
Corrected total energy
-443.5700
eV
Raw total energy
-421.0967
eV
Electronic Structure
Indirect band gap
0.9579
eV
Direct band gap
0.9594
eV
DOS at Fermi level
-0.3145
Total magnetisation
12.0000
μB
Additional Information
Prototype ID
AB2C3D8_2_spg212
Decomposition
Na3RuO4 Y5(RuO6)2 Na2RuO4 Y2O3
Computed at
2024-09-10 10:08:43.625336
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: agm071376331).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071376331
data_agm071376331
_cell_length_a 9.48847
_cell_length_b 9.48847
_cell_length_c 9.48847
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 854.25589
_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 0.49551 0.49551 0.49551 1.00000
Na2 Na 0.75449 0.75449 0.75449 1.00000
Na3 Na 0.74551 0.24551 0.25449 1.00000
Na4 Na 0.00449 0.50449 0.99551 1.00000
Na5 Na 0.99551 0.00449 0.50449 1.00000
Na6 Na 0.25449 0.74551 0.24551 1.00000
Na7 Na 0.24551 0.25449 0.74551 1.00000
Na8 Na 0.50449 0.99551 0.00449 1.00000
Y1 Y 0.63566 0.61434 0.12500 1.00000
Y2 Y 0.62500 0.86434 0.38566 1.00000
Y3 Y 0.61434 0.12500 0.63566 1.00000
Y4 Y 0.88566 0.87500 0.13566 1.00000
Y5 Y 0.87500 0.13566 0.88566 1.00000
Y6 Y 0.86434 0.38566 0.62500 1.00000
Y7 Y 0.13566 0.88566 0.87500 1.00000
Y8 Y 0.12500 0.63566 0.61434 1.00000
Y9 Y 0.11434 0.37500 0.36434 1.00000
Y10 Y 0.38566 0.62500 0.86434 1.00000
Y11 Y 0.37500 0.36434 0.11434 1.00000
Y12 Y 0.36434 0.11434 0.37500 1.00000
Ru1 Ru 0.62500 0.37500 0.87500 1.00000
Ru2 Ru 0.87500 0.62500 0.37500 1.00000
Ru3 Ru 0.12500 0.12500 0.12500 1.00000
Ru4 Ru 0.37500 0.87500 0.62500 1.00000
O1 O 0.62558 0.58656 0.88421 1.00000
O2 O 0.61579 0.37442 0.08656 1.00000
O3 O 0.60121 0.10121 0.39879 1.00000
O4 O 0.66344 0.62442 0.36579 1.00000
O5 O 0.58656 0.88421 0.62558 1.00000
O6 O 0.64879 0.85121 0.14879 1.00000
O7 O 0.63421 0.16344 0.87558 1.00000
O8 O 0.62442 0.36579 0.66344 1.00000
O9 O 0.87558 0.63421 0.16344 1.00000
O10 O 0.86579 0.83656 0.37558 1.00000
O11 O 0.85121 0.14879 0.64879 1.00000
O12 O 0.91344 0.11579 0.12558 1.00000
O13 O 0.83656 0.37558 0.86579 1.00000
O14 O 0.89879 0.89879 0.89879 1.00000
O15 O 0.88421 0.62558 0.58656 1.00000
O16 O 0.87442 0.41344 0.38421 1.00000
O17 O 0.12558 0.91344 0.11579 1.00000
O18 O 0.11579 0.12558 0.91344 1.00000
O19 O 0.10121 0.39879 0.60121 1.00000
O20 O 0.16344 0.87558 0.63421 1.00000
O21 O 0.08656 0.61579 0.37442 1.00000
O22 O 0.14879 0.64879 0.85121 1.00000
O23 O 0.13421 0.33656 0.12442 1.00000
O24 O 0.12442 0.13421 0.33656 1.00000
O25 O 0.37558 0.86579 0.83656 1.00000
O26 O 0.36579 0.66344 0.62442 1.00000
O27 O 0.35121 0.35121 0.35121 1.00000
O28 O 0.41344 0.38421 0.87442 1.00000
O29 O 0.33656 0.12442 0.13421 1.00000
O30 O 0.39879 0.60121 0.10121 1.00000
O31 O 0.38421 0.87442 0.41344 1.00000
O32 O 0.37442 0.08656 0.61579 1.00000
