KBa3SmZr5O15
Alexandria ALEXAlex-ID: agm010676366 · Space group: Cm (#8)
Basic Information
Formula
KBa3SmZr5O15
Alex-ID
agm010676366
Elements
5
Sites
50
Space group
Cm (#8)
Crystal system
monoclinic
Volume
745.22
ų
Cell a
5.9524
Å
Cell b
5.9524
Å
Cell c
21.4209
Å
α angle
82.28
°
β angle
82.28
°
γ angle
89.58
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KBa3SmZr5O15
K
2.00 · 4.0%
Ba
6.00 · 12.0%
Sm
2.00 · 4.0%
Zr
10.00 · 20.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0216
eV/atom
Formation energy
-3.5872
eV/atom
Corrected total energy
-436.7757
eV
Raw total energy
-415.7070
eV
Electronic Structure
Indirect band gap
3.2338
eV
Direct band gap
3.2338
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D5E15_1_spg121
Decomposition
Sm4Zr3O12 K4Zr5O12 BaZrO3
Computed at
2024-08-24 23:48:13.036629
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: agm010676366).
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 agm010676366
data_agm010676366
_cell_length_a 5.95239
_cell_length_b 5.95239
_cell_length_c 21.42092
_cell_angle_alpha 82.27890
_cell_angle_beta 82.27890
_cell_angle_gamma 89.58497
_cell_volume 745.21959
_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 0.19218 0.19218 0.59826 1.00000
K2 K 0.79467 0.79467 0.40396 1.00000
Ba1 Ba 0.90694 0.90694 0.20173 1.00000
Ba2 Ba 0.50177 0.50177 0.99983 1.00000
Ba3 Ba 0.39989 0.39989 0.20420 1.00000
Ba4 Ba 0.10110 0.10110 0.79730 1.00000
Ba5 Ba 0.00248 0.00248 0.99981 1.00000
Ba6 Ba 0.59614 0.59614 0.79717 1.00000
Sm1 Sm 0.66495 0.66495 0.60017 1.00000
Sm2 Sm 0.25270 0.25270 0.40134 1.00000
Zr1 Zr 0.73310 0.23647 0.50091 1.00000
Zr2 Zr 0.23647 0.73310 0.50091 1.00000
Zr3 Zr 0.95368 0.45324 0.10137 1.00000
Zr4 Zr 0.84610 0.35595 0.30527 1.00000
Zr5 Zr 0.55198 0.04910 0.89802 1.00000
Zr6 Zr 0.45324 0.95368 0.10137 1.00000
Zr7 Zr 0.35595 0.84610 0.30527 1.00000
Zr8 Zr 0.14154 0.64241 0.69471 1.00000
Zr9 Zr 0.04910 0.55198 0.89802 1.00000
Zr10 Zr 0.64241 0.14154 0.69471 1.00000
O1 O 0.65816 0.27002 0.59738 1.00000
O2 O 0.55617 0.93240 0.51338 1.00000
O3 O 0.43410 0.43410 0.47567 1.00000
O4 O 0.30172 0.86115 0.40389 1.00000
O5 O 0.27002 0.65816 0.59738 1.00000
O6 O 0.15957 0.55590 0.31166 1.00000
O7 O 0.04458 0.04458 0.50000 1.00000
O8 O 0.08579 0.08579 0.29935 1.00000
O9 O 0.93240 0.55617 0.51338 1.00000
O10 O 0.90198 0.41110 0.20349 1.00000
O11 O 0.86115 0.30172 0.40389 1.00000
O12 O 0.72480 0.18280 0.10159 1.00000
O13 O 0.65153 0.65153 0.30181 1.00000
O14 O 0.68584 0.68584 0.09734 1.00000
O15 O 0.55590 0.15957 0.31166 1.00000
O16 O 0.48977 0.01418 0.99958 1.00000
O17 O 0.41110 0.90198 0.20349 1.00000
O18 O 0.31588 0.78530 0.89825 1.00000
O19 O 0.22381 0.22381 0.10418 1.00000
O20 O 0.29024 0.29024 0.89058 1.00000
O21 O 0.18280 0.72480 0.10159 1.00000
O22 O 0.07333 0.62210 0.79584 1.00000
O23 O 0.01418 0.48977 0.99958 1.00000
O24 O 0.91747 0.36663 0.69802 1.00000
O25 O 0.81436 0.81436 0.90502 1.00000
O26 O 0.85201 0.85201 0.67345 1.00000
O27 O 0.78530 0.31588 0.89825 1.00000
O28 O 0.62210 0.07333 0.79584 1.00000
O29 O 0.42224 0.42224 0.70464 1.00000
O30 O 0.36663 0.91747 0.69802 1.00000
