Ba4Ca2Sm2Co4O15
Alexandria ALEXAlex-ID: agm010154680 · Space group: Cc (#9)
Basic Information
Formula
Ba4Ca2Sm2Co4O15
Alex-ID
agm010154680
Elements
5
Sites
54
Space group
Cc (#9)
Crystal system
monoclinic
Volume
799.89
ų
Cell a
11.7076
Å
Cell b
11.7076
Å
Cell c
6.7464
Å
α angle
90.33
°
β angle
90.33
°
γ angle
120.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ca2Sm2Co4O15
Ba
8.00 · 14.8%
Ca
4.00 · 7.4%
Sm
4.00 · 7.4%
Co
8.00 · 14.8%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0015
eV/atom
Formation energy
-2.6245
eV/atom
Corrected total energy
-389.7458
eV
Raw total energy
-353.6851
eV
Electronic Structure
Indirect band gap
0.8891
eV
Direct band gap
0.8990
eV
DOS at Fermi level
-0.2971
Total magnetisation
11.8425
μB
Additional Information
Prototype ID
A2B2C4D4E15_1_spg1
Decomposition
BaSmCo4O7 Ba2CoO4 CaO Sm2O3
Computed at
2024-10-25 07:42:36.541062
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: agm010154680).
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 agm010154680
data_agm010154680
_cell_length_a 11.70762
_cell_length_b 11.70762
_cell_length_c 6.74639
_cell_angle_alpha 90.32606
_cell_angle_beta 90.32606
_cell_angle_gamma 120.10951
_cell_volume 799.89040
_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 0.17187 0.83230 0.32700 1.00000
Ba2 Ba 0.65838 0.83121 0.32371 1.00000
Ba3 Ba 0.16771 0.33955 0.32098 1.00000
Ba4 Ba 0.83230 0.17187 0.82700 1.00000
Ba5 Ba 0.33955 0.16771 0.82098 1.00000
Ba6 Ba 0.83121 0.65838 0.82371 1.00000
Ba7 Ba 0.33177 0.67051 0.00289 1.00000
Ba8 Ba 0.67051 0.33177 0.50289 1.00000
Ca1 Ca 0.00019 0.00128 0.54510 1.00000
Ca2 Ca 0.00128 0.00019 0.04510 1.00000
Ca3 Ca 0.04909 0.52329 0.66060 1.00000
Ca4 Ca 0.52329 0.04909 0.16060 1.00000
Sm1 Sm 0.47493 0.52385 0.65581 1.00000
Sm2 Sm 0.47545 0.95333 0.65943 1.00000
Sm3 Sm 0.52385 0.47493 0.15581 1.00000
Sm4 Sm 0.95333 0.47545 0.15943 1.00000
Co1 Co 0.17340 0.82515 0.83752 1.00000
Co2 Co 0.65135 0.82756 0.83639 1.00000
Co3 Co 0.17605 0.35215 0.83385 1.00000
Co4 Co 0.82515 0.17340 0.33752 1.00000
Co5 Co 0.35215 0.17605 0.33385 1.00000
Co6 Co 0.82756 0.65135 0.33639 1.00000
Co7 Co 0.33121 0.66659 0.46180 1.00000
Co8 Co 0.66659 0.33121 0.96180 1.00000
O1 O 0.66970 0.06222 0.47461 1.00000
O2 O 0.39058 0.33827 0.44229 1.00000
O3 O 0.93764 0.60267 0.45688 1.00000
O4 O 0.39499 0.06046 0.45751 1.00000
O5 O 0.94174 0.33442 0.45934 1.00000
O6 O 0.66358 0.60376 0.45506 1.00000
O7 O 0.33442 0.94174 0.95934 1.00000
O8 O 0.60376 0.66358 0.95506 1.00000
O9 O 0.06046 0.39499 0.95751 1.00000
O10 O 0.60267 0.93764 0.95688 1.00000
O11 O 0.06222 0.66970 0.97461 1.00000
O12 O 0.33827 0.39058 0.94229 1.00000
O13 O 0.25052 0.75681 0.66062 1.00000
O14 O 0.50223 0.74954 0.65695 1.00000
O15 O 0.25454 0.50051 0.67191 1.00000
O16 O 0.75681 0.25052 0.16062 1.00000
O17 O 0.50051 0.25454 0.17191 1.00000
O18 O 0.74954 0.50223 0.15695 1.00000
O19 O 0.41589 0.58057 0.32362 1.00000
O20 O 0.16688 0.57987 0.32785 1.00000
O21 O 0.41830 0.83315 0.33501 1.00000
O22 O 0.58057 0.41589 0.82362 1.00000
O23 O 0.83315 0.41830 0.83501 1.00000
O24 O 0.57987 0.16688 0.82785 1.00000
O25 O 0.91219 0.08407 0.28051 1.00000
O26 O 0.17172 0.08463 0.30602 1.00000
O27 O 0.91028 0.82632 0.27593 1.00000
O28 O 0.08407 0.91219 0.78051 1.00000
O29 O 0.82632 0.91028 0.77593 1.00000
O30 O 0.08463 0.17172 0.80602 1.00000
