Ba4CuRu2O9
Alexandria ALEXAlex-ID: agm020093191 · Space group: P1 (#1)
Basic Information
Formula
Ba4CuRu2O9
Alex-ID
agm020093191
Elements
4
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
781.69
ų
Cell a
8.5149
Å
Cell b
10.2772
Å
Cell c
10.2974
Å
α angle
60.17
°
β angle
89.47
°
γ angle
89.48
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4CuRu2O9
Ba
12.00 · 25.0%
Cu
3.00 · 6.3%
Ru
6.00 · 12.5%
O
27.00 · 56.3%
Energy & Stability
Energy above hull
0.0111
eV/atom
Formation energy
-2.2321
eV/atom
Corrected total energy
-332.2207
eV
Raw total energy
-313.2589
eV
Electronic Structure
Indirect band gap
0.1524
eV
Direct band gap
0.2383
eV
DOS at Fermi level
4.4347
Total magnetisation
15.0267
μB
Additional Information
Prototype ID
AB2C4D9_3_spg150
Decomposition
Ba10Cu(RuO5)4 Ba5(RuO4)3 Ba(CuO)2 Cu
Computed at
2024-12-30 17:48:45
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: agm020093191).
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 agm020093191
data_agm020093191
_cell_length_a 8.51493
_cell_length_b 10.27723
_cell_length_c 10.29736
_cell_angle_alpha 60.17110
_cell_angle_beta 89.47160
_cell_angle_gamma 89.47713
_cell_volume 781.69209
_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 0.75931 0.33540 0.98251 1.00000
Ba2 Ba 0.74865 0.98111 0.68904 1.00000
Ba3 Ba 0.75644 0.67737 0.33702 1.00000
Ba4 Ba 0.24100 0.66171 0.31561 1.00000
Ba5 Ba 0.25214 0.30943 0.01846 1.00000
Ba6 Ba 0.24598 0.01006 0.66554 1.00000
Ba7 Ba 0.99897 0.32696 0.67116 1.00000
Ba8 Ba 0.01089 0.67015 0.99340 1.00000
Ba9 Ba 0.99326 0.00190 0.32878 1.00000
Ba10 Ba 0.49834 0.34532 0.65752 1.00000
Ba11 Ba 0.50619 0.64222 0.01166 1.00000
Ba12 Ba 0.49858 0.99277 0.35923 1.00000
Cu1 Cu 0.50149 0.93591 0.06670 1.00000
Cu2 Cu 0.25216 0.61320 0.66258 1.00000
Cu3 Cu 0.74416 0.27315 0.33614 1.00000
Ru1 Ru 0.91082 0.67661 0.65564 1.00000
Ru2 Ru 0.08769 0.34190 0.31834 1.00000
Ru3 Ru 0.84154 0.01008 0.00181 1.00000
Ru4 Ru 0.15957 0.99720 0.98859 1.00000
Ru5 Ru 0.59583 0.66104 0.68493 1.00000
Ru6 Ru 0.40188 0.32810 0.34706 1.00000
O1 O 0.68314 0.85458 0.02112 1.00000
O2 O 0.73072 0.01791 0.16472 1.00000
O3 O 0.72997 0.16965 0.83193 1.00000
O4 O 0.27118 0.16591 0.82936 1.00000
O5 O 0.26874 0.83223 0.98290 1.00000
O6 O 0.31791 0.98109 0.14447 1.00000
O7 O 0.73962 0.82557 0.51650 1.00000
O8 O 0.75401 0.51696 0.65612 1.00000
O9 O 0.76630 0.65072 0.83659 1.00000
O10 O 0.24586 0.16728 0.34333 1.00000
O11 O 0.23040 0.33956 0.48539 1.00000
O12 O 0.26031 0.47878 0.16822 1.00000
O13 O 0.97374 0.51195 0.30222 1.00000
O14 O 0.98456 0.34099 0.15383 1.00000
O15 O 0.92447 0.20102 0.45870 1.00000
O16 O 0.07396 0.52575 0.78811 1.00000
O17 O 0.02078 0.83903 0.65553 1.00000
O18 O 0.02047 0.68721 0.48689 1.00000
O19 O 0.51632 0.49574 0.33911 1.00000
O20 O 0.56489 0.30716 0.21396 1.00000
O21 O 0.51143 0.17010 0.51851 1.00000
O22 O 0.48795 0.48810 0.84529 1.00000
O23 O 0.48185 0.81646 0.70181 1.00000
O24 O 0.43470 0.66564 0.53955 1.00000
O25 O 0.99941 0.85115 0.14782 1.00000
O26 O 0.01091 0.15362 0.00077 1.00000
O27 O 0.99151 0.99667 0.84564 1.00000
