Ba10Pr5Os(Ru2O15)2
Alexandria ALEXAlex-ID: agm011098577 · Space group: R-3m (#166)
Basic Information
Formula
Ba10Pr5Os(Ru2O15)2
Alex-ID
agm011098577
Elements
5
Sites
50
Space group
R-3m (#166)
Crystal system
trigonal
Volume
804.06
ų
Cell a
25.1735
Å
Cell b
25.1735
Å
Cell c
25.1735
Å
α angle
13.93
°
β angle
13.93
°
γ angle
13.93
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba10Pr5Os(Ru2O15)2
Ba
10.00 · 20.0%
Pr
5.00 · 10.0%
Os
1.00 · 2.0%
Ru
4.00 · 8.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0036
eV/atom
Formation energy
-2.7456
eV/atom
Corrected total energy
-377.5085
eV
Raw total energy
-356.4398
eV
Electronic Structure
Indirect band gap
0.0136
eV
Direct band gap
0.0136
eV
DOS at Fermi level
10.2396
Total magnetisation
13.8537
μB
Additional Information
Prototype ID
AB4C5D10E30_4_spg2
Decomposition
Ba4Ru3O10 Ba2PrRuO6 Ba11(OsO6)4 BaPr2O4 Pr2O3
Computed at
2024-12-25 17:46:56.974709
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: agm011098577).
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 agm011098577
data_agm011098577
_cell_length_a 25.17355
_cell_length_b 25.17355
_cell_length_c 25.17355
_cell_angle_alpha 13.92522
_cell_angle_beta 13.92522
_cell_angle_gamma 13.92522
_cell_volume 804.05730
_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
Ba1 Ba 0.44880 0.44880 0.44880 1.00000
Ba2 Ba 0.04961 0.04961 0.04961 1.00000
Ba3 Ba 0.65014 0.65014 0.65014 1.00000
Ba4 Ba 0.25059 0.25059 0.25059 1.00000
Ba5 Ba 0.85096 0.85096 0.85096 1.00000
Ba6 Ba 0.74941 0.74941 0.74941 1.00000
Ba7 Ba 0.34986 0.34986 0.34986 1.00000
Ba8 Ba 0.95039 0.95039 0.95039 1.00000
Ba9 Ba 0.55120 0.55120 0.55120 1.00000
Ba10 Ba 0.14904 0.14904 0.14904 1.00000
Pr1 Pr 0.39980 0.39980 0.39980 1.00000
Pr2 Pr 0.00000 0.00000 0.00000 1.00000
Pr3 Pr 0.60020 0.60020 0.60020 1.00000
Pr4 Pr 0.20021 0.20021 0.20021 1.00000
Pr5 Pr 0.79979 0.79979 0.79979 1.00000
Os1 Os 0.50000 0.50000 0.50000 1.00000
Ru1 Ru 0.10008 0.10008 0.10008 1.00000
Ru2 Ru 0.70001 0.70001 0.70001 1.00000
Ru3 Ru 0.29999 0.29999 0.29999 1.00000
Ru4 Ru 0.89992 0.89992 0.89992 1.00000
O1 O 0.23877 0.77742 0.23877 1.00000
O2 O 0.83807 0.37812 0.83807 1.00000
O3 O 0.43743 0.97880 0.43743 1.00000
O4 O 0.03692 0.57904 0.03692 1.00000
O5 O 0.63694 0.18095 0.63694 1.00000
O6 O 0.77742 0.23877 0.23877 1.00000
O7 O 0.37812 0.83807 0.83807 1.00000
O8 O 0.97880 0.43743 0.43743 1.00000
O9 O 0.57904 0.03692 0.03692 1.00000
O10 O 0.18095 0.63694 0.63694 1.00000
O11 O 0.96308 0.42096 0.96308 1.00000
O12 O 0.56257 0.02120 0.56257 1.00000
O13 O 0.16193 0.62188 0.16193 1.00000
O14 O 0.76123 0.22258 0.76123 1.00000
O15 O 0.36306 0.81905 0.36306 1.00000
O16 O 0.42096 0.96308 0.96308 1.00000
O17 O 0.02120 0.56257 0.56257 1.00000
O18 O 0.62188 0.16193 0.16193 1.00000
O19 O 0.22258 0.76123 0.76123 1.00000
O20 O 0.81905 0.36306 0.36306 1.00000
O21 O 0.56257 0.56257 0.02120 1.00000
O22 O 0.16193 0.16193 0.62188 1.00000
O23 O 0.76123 0.76123 0.22258 1.00000
O24 O 0.36306 0.36306 0.81905 1.00000
O25 O 0.96308 0.96308 0.42096 1.00000
O26 O 0.63694 0.63694 0.18095 1.00000
O27 O 0.23877 0.23877 0.77742 1.00000
O28 O 0.83807 0.83807 0.37812 1.00000
O29 O 0.43743 0.43743 0.97880 1.00000
O30 O 0.03692 0.03692 0.57904 1.00000
