Sr2SmRuO6
Alexandria ALEXAlex-ID: agm011101072 · Space group: C2/m (#12)
Basic Information
Formula
Sr2SmRuO6
Alex-ID
agm011101072
Elements
4
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
729.37
ų
Cell a
5.8469
Å
Cell b
5.8464
Å
Cell c
24.7421
Å
α angle
90.01
°
β angle
96.88
°
γ angle
119.46
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr2SmRuO6
Sr
10.00 · 20.0%
Sm
5.00 · 10.0%
Ru
5.00 · 10.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0094
eV/atom
Formation energy
-2.7942
eV/atom
Corrected total energy
-375.3505
eV
Raw total energy
-354.2818
eV
Electronic Structure
Indirect band gap
0.2603
eV
Direct band gap
0.2603
eV
DOS at Fermi level
2.3951
Total magnetisation
15.0279
μB
Additional Information
Prototype ID
ABC2D6_2696_spg12
Decomposition
Sr4Ru2O9 Sm2O3
Computed at
2024-08-18 12:11:13.602443
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: agm011101072).
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 agm011101072
data_agm011101072
_cell_length_a 5.84692
_cell_length_b 5.84636
_cell_length_c 24.74215
_cell_angle_alpha 90.00520
_cell_angle_beta 96.88348
_cell_angle_gamma 119.46276
_cell_volume 729.37267
_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
Sr1 Sr 0.89963 0.44586 0.34593 1.00000
Sr2 Sr 0.10150 0.04776 0.14595 1.00000
Sr3 Sr 0.29979 0.64596 0.94595 1.00000
Sr4 Sr 0.49858 0.24472 0.74594 1.00000
Sr5 Sr 0.70044 0.84663 0.54595 1.00000
Sr6 Sr 0.50142 0.75528 0.25406 1.00000
Sr7 Sr 0.70021 0.35404 0.05405 1.00000
Sr8 Sr 0.89850 0.95224 0.85405 1.00000
Sr9 Sr 0.10037 0.55414 0.65407 1.00000
Sr10 Sr 0.29956 0.15337 0.45405 1.00000
Sm1 Sm 0.80085 0.40092 0.19999 1.00000
Sm2 Sm 0.00000 0.00000 0.00000 1.00000
Sm3 Sm 0.19915 0.59908 0.80001 1.00000
Sm4 Sm 0.40010 0.20009 0.60000 1.00000
Sm5 Sm 0.59990 0.79991 0.40000 1.00000
Ru1 Ru 0.00000 0.50000 0.50000 1.00000
Ru2 Ru 0.20042 0.10048 0.30000 1.00000
Ru3 Ru 0.40047 0.70052 0.10000 1.00000
Ru4 Ru 0.59953 0.29948 0.90000 1.00000
Ru5 Ru 0.79958 0.89952 0.70000 1.00000
O1 O 0.52271 0.21402 0.26435 1.00000
O2 O 0.72342 0.81376 0.06464 1.00000
O3 O 0.92235 0.41255 0.86455 1.00000
O4 O 0.12180 0.01302 0.66433 1.00000
O5 O 0.32277 0.61289 0.46452 1.00000
O6 O 0.03438 0.19996 0.23618 1.00000
O7 O 0.23652 0.80199 0.03617 1.00000
O8 O 0.43652 0.40192 0.83618 1.00000
O9 O 0.63382 0.99926 0.63618 1.00000
O10 O 0.83664 0.60208 0.43617 1.00000
O11 O 0.87820 0.98698 0.33567 1.00000
O12 O 0.07765 0.58745 0.13545 1.00000
O13 O 0.27658 0.18624 0.93536 1.00000
O14 O 0.47729 0.78598 0.73565 1.00000
O15 O 0.67723 0.38711 0.53548 1.00000
O16 O 0.36618 0.00074 0.36382 1.00000
O17 O 0.56348 0.59808 0.16382 1.00000
O18 O 0.76348 0.19801 0.96383 1.00000
O19 O 0.96562 0.80004 0.76382 1.00000
O20 O 0.16336 0.39792 0.56383 1.00000
O21 O 0.54938 0.05840 0.13563 1.00000
O22 O 0.74843 0.65732 0.93574 1.00000
O23 O 0.94787 0.25770 0.73548 1.00000
O24 O 0.14914 0.85792 0.53561 1.00000
O25 O 0.34875 0.45869 0.33542 1.00000
O26 O 0.85086 0.14208 0.46439 1.00000
O27 O 0.05213 0.74230 0.26452 1.00000
O28 O 0.25157 0.34268 0.06426 1.00000
O29 O 0.45062 0.94160 0.86437 1.00000
O30 O 0.65125 0.54131 0.66458 1.00000
