La7(RuO6)3
Alexandria ALEXAlex-ID: agm005266345 · Space group: R-3c (#167)
Basic Information
Formula
La7(RuO6)3
Alex-ID
agm005266345
Elements
3
Sites
112
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,610.11
ų
Cell a
19.7605
Å
Cell b
19.7605
Å
Cell c
19.7605
Å
α angle
29.06
°
β angle
29.06
°
γ angle
29.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
La7(RuO6)3
La
28.00 · 25.0%
Ru
12.00 · 10.7%
O
72.00 · 64.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.0209
eV/atom
Corrected total energy
-944.6122
eV
Raw total energy
-894.0474
eV
Electronic Structure
Indirect band gap
0.3776
eV
Direct band gap
0.3776
eV
DOS at Fermi level
6.2570
Total magnetisation
36.1765
μB
Additional Information
Prototype ID
A3B7C18_1_spg167
Decomposition
La7(RuO6)3
Computed at
2023-05-02 20:46:11.729117
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: agm005266345).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005266345
data_agm005266345
_cell_length_a 19.76046
_cell_length_b 19.76046
_cell_length_c 19.76046
_cell_angle_alpha 29.05829
_cell_angle_beta 29.05829
_cell_angle_gamma 29.05829
_cell_volume 1610.10994
_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
La1 La 0.99378 0.43656 0.72136 1.00000
La2 La 0.39679 0.39679 0.39679 1.00000
La3 La 0.56344 0.27864 0.00622 1.00000
La4 La 0.06344 0.50622 0.77864 1.00000
La5 La 0.55193 0.81317 0.19798 1.00000
La6 La 0.80202 0.44807 0.18683 1.00000
La7 La 0.94807 0.30202 0.68683 1.00000
La8 La 0.27864 0.00622 0.56344 1.00000
La9 La 0.10321 0.10321 0.10321 1.00000
La10 La 0.89679 0.89679 0.89679 1.00000
La11 La 0.77864 0.06344 0.50622 1.00000
La12 La 0.69798 0.31317 0.05193 1.00000
La13 La 0.44807 0.18683 0.80202 1.00000
La14 La 0.18683 0.80202 0.44807 1.00000
La15 La 0.31317 0.05193 0.69798 1.00000
La16 La 0.19798 0.55193 0.81317 1.00000
La17 La 0.43656 0.72136 0.99378 1.00000
La18 La 0.22136 0.93656 0.49378 1.00000
La19 La 0.30202 0.68683 0.94807 1.00000
La20 La 0.68683 0.94807 0.30202 1.00000
La21 La 0.93656 0.49378 0.22136 1.00000
La22 La 0.60321 0.60321 0.60321 1.00000
La23 La 0.05193 0.69798 0.31317 1.00000
La24 La 0.49378 0.22136 0.93656 1.00000
La25 La 0.50622 0.77864 0.06344 1.00000
La26 La 0.81317 0.19798 0.55193 1.00000
La27 La 0.00622 0.56344 0.27864 1.00000
La28 La 0.72136 0.99378 0.43656 1.00000
Ru1 Ru 0.08016 0.75000 0.41984 1.00000
Ru2 Ru 0.41984 0.08016 0.75000 1.00000
Ru3 Ru 0.25000 0.58016 0.91984 1.00000
Ru4 Ru 0.16130 0.16130 0.16130 1.00000
Ru5 Ru 0.75000 0.41984 0.08016 1.00000
Ru6 Ru 0.58016 0.91984 0.25000 1.00000
Ru7 Ru 0.50000 0.50000 0.50000 1.00000
Ru8 Ru 0.66130 0.66130 0.66130 1.00000
Ru9 Ru 0.91984 0.25000 0.58016 1.00000
Ru10 Ru 0.33870 0.33870 0.33870 1.00000
Ru11 Ru 0.00000 0.00000 0.00000 1.00000
Ru12 Ru 0.83870 0.83870 0.83870 1.00000
O1 O 0.79163 0.29828 0.73348 1.00000
O2 O 0.07454 0.32680 0.01753 1.00000
O3 O 0.21933 0.42684 0.02079 1.00000
O4 O 0.66868 0.06187 0.02105 1.00000
O5 O 0.78067 0.57316 0.97921 1.00000
O6 O 0.70837 0.76652 0.20172 1.00000
O7 O 0.19645 0.51470 0.25384 1.00000
O8 O 0.71933 0.52079 0.92684 1.00000
O9 O 0.28067 0.47921 0.07316 1.00000
O10 O 0.83132 0.47895 0.43813 1.00000
O11 O 0.29163 0.23348 0.79828 1.00000
O12 O 0.33132 0.93813 0.97895 1.00000
O13 O 0.57316 0.97921 0.78067 1.00000
O14 O 0.92684 0.71933 0.52079 1.00000
O15 O 0.29828 0.73348 0.79163 1.00000
O16 O 0.80355 0.48530 0.74616 1.00000
O17 O 0.43813 0.83132 0.47895 1.00000
O18 O 0.74616 0.80355 0.48530 1.00000
O19 O 0.76652 0.20172 0.70837 1.00000
O20 O 0.01770 0.18780 0.85232 1.00000
O21 O 0.51753 0.82680 0.57454 1.00000
O22 O 0.47895 0.43813 0.83132 1.00000
O23 O 0.01753 0.07454 0.32680 1.00000
O24 O 0.02079 0.21933 0.42684 1.00000
O25 O 0.20172 0.70837 0.76652 1.00000
O26 O 0.92546 0.67320 0.98247 1.00000
O27 O 0.24616 0.98530 0.30355 1.00000
O28 O 0.32680 0.01753 0.07454 1.00000
O29 O 0.26652 0.20837 0.70172 1.00000
O30 O 0.85232 0.01770 0.18780 1.00000
O31 O 0.97895 0.33132 0.93813 1.00000
O32 O 0.82680 0.57454 0.51753 1.00000
O33 O 0.48247 0.17320 0.42546 1.00000
O34 O 0.67320 0.98247 0.92546 1.00000
O35 O 0.52105 0.56187 0.16868 1.00000
O36 O 0.07316 0.28067 0.47921 1.00000
O37 O 0.20837 0.70172 0.26652 1.00000
O38 O 0.23348 0.79828 0.29163 1.00000
O39 O 0.70172 0.26652 0.20837 1.00000
O40 O 0.18780 0.85232 0.01770 1.00000
O41 O 0.17320 0.42546 0.48247 1.00000
O42 O 0.14768 0.98230 0.81220 1.00000
O43 O 0.42684 0.02079 0.21933 1.00000
O44 O 0.98530 0.30355 0.24616 1.00000
O45 O 0.42546 0.48247 0.17320 1.00000
O46 O 0.69645 0.75384 0.01470 1.00000
O47 O 0.79828 0.29163 0.23348 1.00000
O48 O 0.16868 0.52105 0.56187 1.00000
O49 O 0.48230 0.64768 0.31220 1.00000
O50 O 0.51770 0.35232 0.68780 1.00000
O51 O 0.52079 0.92684 0.71933 1.00000
O52 O 0.06187 0.02105 0.66868 1.00000
O53 O 0.25384 0.19645 0.51470 1.00000
O54 O 0.02105 0.66868 0.06187 1.00000
O55 O 0.97921 0.78067 0.57316 1.00000
O56 O 0.51470 0.25384 0.19645 1.00000
O57 O 0.93813 0.97895 0.33132 1.00000
O58 O 0.30355 0.24616 0.98530 1.00000
O59 O 0.98247 0.92546 0.67320 1.00000
O60 O 0.64768 0.31220 0.48230 1.00000
O61 O 0.56187 0.16868 0.52105 1.00000
O62 O 0.35232 0.68780 0.51770 1.00000
O63 O 0.47921 0.07316 0.28067 1.00000
O64 O 0.01470 0.69645 0.75384 1.00000
O65 O 0.81220 0.14768 0.98230 1.00000
O66 O 0.48530 0.74616 0.80355 1.00000
O67 O 0.31220 0.48230 0.64768 1.00000
O68 O 0.73348 0.79163 0.29828 1.00000
O69 O 0.75384 0.01470 0.69645 1.00000
O70 O 0.98230 0.81220 0.14768 1.00000
O71 O 0.68780 0.51770 0.35232 1.00000
O72 O 0.57454 0.51753 0.82680 1.00000
