KBaPr(SiO3)3
Alexandria ALEXAlex-ID: agm010998645 · Space group: P2_1/c (#14)
Basic Information
Formula
KBaPr(SiO3)3
Alex-ID
agm010998645
Elements
5
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
962.46
ų
Cell a
10.5624
Å
Cell b
7.2916
Å
Cell c
14.4492
Å
α angle
59.87
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KBaPr(SiO3)3
K
4.00 · 6.7%
Ba
4.00 · 6.7%
Pr
4.00 · 6.7%
Si
12.00 · 20.0%
O
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0213
eV/atom
Formation energy
-3.3259
eV/atom
Corrected total energy
-474.3604
eV
Raw total energy
-449.0779
eV
Electronic Structure
Indirect band gap
4.4664
eV
Direct band gap
4.4844
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD3E9_5_spg14
Decomposition
KBaPr(SiO3)3
Computed at
2024-10-01 22:03:47.990898
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: agm010998645).
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 agm010998645
data_agm010998645
_cell_length_a 10.56240
_cell_length_b 7.29160
_cell_length_c 14.44924
_cell_angle_alpha 59.86803
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 962.45920
_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 0.54968 0.18299 0.07074 1.00000
K2 K 0.95032 0.18299 0.57074 1.00000
K3 K 0.45032 0.81701 0.92926 1.00000
K4 K 0.04968 0.81701 0.42926 1.00000
Ba1 Ba 0.44452 0.83213 0.41295 1.00000
Ba2 Ba 0.05548 0.83213 0.91295 1.00000
Ba3 Ba 0.55548 0.16787 0.58705 1.00000
Ba4 Ba 0.94452 0.16787 0.08705 1.00000
Pr1 Pr 0.50103 0.51442 0.74006 1.00000
Pr2 Pr 0.99897 0.51442 0.24006 1.00000
Pr3 Pr 0.49897 0.48558 0.25994 1.00000
Pr4 Pr 0.00103 0.48558 0.75994 1.00000
Si1 Si 0.26223 0.37916 0.95260 1.00000
Si2 Si 0.23777 0.37916 0.45260 1.00000
Si3 Si 0.73777 0.62084 0.04740 1.00000
Si4 Si 0.76223 0.62084 0.54740 1.00000
Si5 Si 0.25669 0.90565 0.10892 1.00000
Si6 Si 0.24331 0.90565 0.60892 1.00000
Si7 Si 0.74331 0.09435 0.89108 1.00000
Si8 Si 0.75669 0.09435 0.39108 1.00000
Si9 Si 0.25363 0.22141 0.18911 1.00000
Si10 Si 0.24637 0.22141 0.68911 1.00000
Si11 Si 0.74637 0.77859 0.81089 1.00000
Si12 Si 0.75363 0.77859 0.31089 1.00000
O1 O 0.36638 0.52477 0.86528 1.00000
O2 O 0.13362 0.52477 0.36528 1.00000
O3 O 0.63362 0.47523 0.13472 1.00000
O4 O 0.86638 0.47523 0.63472 1.00000
O5 O 0.11383 0.44436 0.92191 1.00000
O6 O 0.38617 0.44436 0.42191 1.00000
O7 O 0.88617 0.55564 0.07809 1.00000
O8 O 0.61383 0.55564 0.57809 1.00000
O9 O 0.28837 0.12441 0.99147 1.00000
O10 O 0.21163 0.12441 0.49147 1.00000
O11 O 0.71163 0.87559 0.00853 1.00000
O12 O 0.78837 0.87559 0.50853 1.00000
O13 O 0.29426 0.39446 0.06275 1.00000
O14 O 0.20574 0.39446 0.56275 1.00000
O15 O 0.70574 0.60554 0.93725 1.00000
O16 O 0.79426 0.60554 0.43725 1.00000
O17 O 0.36849 0.74080 0.12815 1.00000
O18 O 0.13151 0.74080 0.62815 1.00000
O19 O 0.63151 0.25920 0.87185 1.00000
O20 O 0.86849 0.25920 0.37185 1.00000
O21 O 0.11244 0.83304 0.10152 1.00000
O22 O 0.38756 0.83304 0.60152 1.00000
O23 O 0.88756 0.16696 0.89848 1.00000
O24 O 0.61244 0.16696 0.39848 1.00000
O25 O 0.26601 0.98116 0.20055 1.00000
O26 O 0.23399 0.98116 0.70055 1.00000
O27 O 0.73399 0.01884 0.79945 1.00000
O28 O 0.76601 0.01884 0.29945 1.00000
O29 O 0.35916 0.22022 0.27033 1.00000
O30 O 0.14084 0.22022 0.77033 1.00000
O31 O 0.64084 0.77978 0.72967 1.00000
O32 O 0.85916 0.77978 0.22967 1.00000
O33 O 0.10672 0.25470 0.21061 1.00000
O34 O 0.39328 0.25470 0.71061 1.00000
O35 O 0.89328 0.74530 0.78939 1.00000
O36 O 0.60672 0.74530 0.28939 1.00000
