K2Rb2Sm4Nb2O13
Alexandria ALEXAlex-ID: agm010129003 · Space group: C2/c (#15)
Basic Information
Formula
K2Rb2Sm4Nb2O13
Alex-ID
agm010129003
Elements
5
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
776.76
ų
Cell a
13.1395
Å
Cell b
13.1395
Å
Cell c
11.4733
Å
α angle
66.41
°
β angle
66.41
°
γ angle
25.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Rb2Sm4Nb2O13
K
4.00 · 8.7%
Rb
4.00 · 8.7%
Sm
8.00 · 17.4%
Nb
4.00 · 8.7%
O
26.00 · 56.5%
Energy & Stability
Energy above hull
0.0166
eV/atom
Formation energy
-3.1652
eV/atom
Corrected total energy
-360.8602
eV
Raw total energy
-342.6006
eV
Electronic Structure
Indirect band gap
3.7818
eV
Direct band gap
3.7820
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB
Additional Information
Prototype ID
A2B2C2D4E13_0_spg15
Decomposition
Rb3SmNb2O8 K3NbO4 Sm2O3
Computed at
2024-07-19 14:51:06.409516
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: agm010129003).
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 agm010129003
data_agm010129003
_cell_length_a 13.13952
_cell_length_b 13.13952
_cell_length_c 11.47333
_cell_angle_alpha 66.40797
_cell_angle_beta 66.40797
_cell_angle_gamma 25.46776
_cell_volume 776.76333
_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
K1 K 0.21714 0.11258 0.48115 1.00000
K2 K 0.88742 0.78286 0.01885 1.00000
K3 K 0.78286 0.88742 0.51885 1.00000
K4 K 0.11258 0.21714 0.98115 1.00000
Rb1 Rb 0.31216 0.19515 0.13113 1.00000
Rb2 Rb 0.80485 0.68784 0.36887 1.00000
Rb3 Rb 0.68784 0.80485 0.86887 1.00000
Rb4 Rb 0.19515 0.31216 0.63113 1.00000
Sm1 Sm 0.49142 0.39122 0.94411 1.00000
Sm2 Sm 0.60878 0.50858 0.55589 1.00000
Sm3 Sm 0.50858 0.60878 0.05589 1.00000
Sm4 Sm 0.39122 0.49142 0.44411 1.00000
Sm5 Sm 0.09609 0.02011 0.33442 1.00000
Sm6 Sm 0.97989 0.90391 0.16558 1.00000
Sm7 Sm 0.90391 0.97989 0.66558 1.00000
Sm8 Sm 0.02011 0.09609 0.83442 1.00000
Nb1 Nb 0.39771 0.32267 0.26881 1.00000
Nb2 Nb 0.67733 0.60229 0.23119 1.00000
Nb3 Nb 0.60229 0.67733 0.73119 1.00000
Nb4 Nb 0.32267 0.39771 0.76881 1.00000
O1 O 0.64997 0.10446 0.12874 1.00000
O2 O 0.89554 0.35003 0.37126 1.00000
O3 O 0.35003 0.89554 0.87126 1.00000
O4 O 0.10446 0.64997 0.62874 1.00000
O5 O 0.59495 0.15482 0.86327 1.00000
O6 O 0.84518 0.40505 0.63673 1.00000
O7 O 0.40505 0.84518 0.13673 1.00000
O8 O 0.15482 0.59495 0.36327 1.00000
O9 O 0.43615 0.80435 0.37231 1.00000
O10 O 0.19565 0.56385 0.12769 1.00000
O11 O 0.56385 0.19565 0.62769 1.00000
O12 O 0.80435 0.43615 0.87231 1.00000
O13 O 0.35739 0.20309 0.36085 1.00000
O14 O 0.79691 0.64261 0.13915 1.00000
O15 O 0.64261 0.79691 0.63915 1.00000
O16 O 0.20309 0.35739 0.86085 1.00000
O17 O 0.23737 0.76263 0.25000 1.00000
O18 O 0.76263 0.23737 0.75000 1.00000
O19 O 0.18471 0.63496 0.82424 1.00000
O20 O 0.36504 0.81529 0.67576 1.00000
O21 O 0.81529 0.36504 0.17576 1.00000
O22 O 0.63496 0.18471 0.32424 1.00000
O23 O 0.75355 0.24855 0.02018 1.00000
O24 O 0.75145 0.24645 0.47982 1.00000
O25 O 0.24645 0.75145 0.97982 1.00000
O26 O 0.24855 0.75355 0.52018 1.00000
