Ba10Sm5Os4PtO30
Alexandria ALEXAlex-ID: agm011099232 · Space group: R-3m (#166)
Basic Information
Formula
Ba10Sm5Os4PtO30
Alex-ID
agm011099232
Elements
5
Sites
50
Space group
R-3m (#166)
Crystal system
trigonal
Volume
783.70
ų
Cell a
24.9708
Å
Cell b
24.9708
Å
Cell c
24.9708
Å
α angle
13.92
°
β angle
13.92
°
γ angle
13.92
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba10Sm5Os4PtO30
Ba
10.00 · 20.0%
Sm
5.00 · 10.0%
Os
4.00 · 8.0%
Pt
1.00 · 2.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0013
eV/atom
Formation energy
-2.7960
eV/atom
Corrected total energy
-382.3985
eV
Raw total energy
-361.3298
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9345
Total magnetisation
11.0111
μB
Additional Information
Prototype ID
AB4C5D10E30_4_spg2
Decomposition
Ba11(OsO6)4 Ba3Os2O9 Ba2SmOsO6 Sm2O3 Pt
Computed at
2025-02-10 03:19:36.031566
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: agm011099232).
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 agm011099232
data_agm011099232
_cell_length_a 24.97077
_cell_length_b 24.97077
_cell_length_c 24.97077
_cell_angle_alpha 13.91546
_cell_angle_beta 13.91546
_cell_angle_gamma 13.91546
_cell_volume 783.69976
_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
Ba1 Ba 0.45189 0.45189 0.45189 1.00000
Ba2 Ba 0.05018 0.05018 0.05018 1.00000
Ba3 Ba 0.64992 0.64992 0.64992 1.00000
Ba4 Ba 0.24954 0.24954 0.24954 1.00000
Ba5 Ba 0.84860 0.84860 0.84860 1.00000
Ba6 Ba 0.75046 0.75046 0.75046 1.00000
Ba7 Ba 0.35008 0.35008 0.35008 1.00000
Ba8 Ba 0.94982 0.94982 0.94982 1.00000
Ba9 Ba 0.54811 0.54811 0.54811 1.00000
Ba10 Ba 0.15140 0.15140 0.15140 1.00000
Sm1 Sm 0.40017 0.40017 0.40017 1.00000
Sm2 Sm 0.00000 0.00000 0.00000 1.00000
Sm3 Sm 0.59983 0.59983 0.59983 1.00000
Sm4 Sm 0.19973 0.19973 0.19973 1.00000
Sm5 Sm 0.80027 0.80027 0.80027 1.00000
Os1 Os 0.09971 0.09971 0.09971 1.00000
Os2 Os 0.69998 0.69998 0.69998 1.00000
Os3 Os 0.30002 0.30002 0.30002 1.00000
Os4 Os 0.90029 0.90029 0.90029 1.00000
Pt1 Pt 0.50000 0.50000 0.50000 1.00000
O1 O 0.23699 0.77786 0.23699 1.00000
O2 O 0.83881 0.37571 0.83881 1.00000
O3 O 0.43961 0.97507 0.43961 1.00000
O4 O 0.04026 0.57583 0.04026 1.00000
O5 O 0.64103 0.16941 0.64103 1.00000
O6 O 0.77786 0.23699 0.23699 1.00000
O7 O 0.37571 0.83881 0.83881 1.00000
O8 O 0.97507 0.43961 0.43961 1.00000
O9 O 0.57583 0.04026 0.04026 1.00000
O10 O 0.16941 0.64103 0.64103 1.00000
O11 O 0.95974 0.42417 0.95974 1.00000
O12 O 0.56039 0.02493 0.56039 1.00000
O13 O 0.16119 0.62429 0.16119 1.00000
O14 O 0.76301 0.22214 0.76301 1.00000
O15 O 0.35897 0.83059 0.35897 1.00000
O16 O 0.42417 0.95974 0.95974 1.00000
O17 O 0.02493 0.56039 0.56039 1.00000
O18 O 0.62429 0.16119 0.16119 1.00000
O19 O 0.22214 0.76301 0.76301 1.00000
O20 O 0.83059 0.35897 0.35897 1.00000
O21 O 0.56039 0.56039 0.02493 1.00000
O22 O 0.16119 0.16119 0.62429 1.00000
O23 O 0.76301 0.76301 0.22214 1.00000
O24 O 0.35897 0.35897 0.83059 1.00000
O25 O 0.95974 0.95974 0.42417 1.00000
O26 O 0.64103 0.64103 0.16941 1.00000
O27 O 0.23699 0.23699 0.77786 1.00000
O28 O 0.83881 0.83881 0.37571 1.00000
O29 O 0.43961 0.43961 0.97507 1.00000
O30 O 0.04026 0.04026 0.57583 1.00000
