Ba6Ca2Co4O15
Alexandria ALEXAlex-ID: agm010142703 · Space group: Cc (#9)
Basic Information
Formula
Ba6Ca2Co4O15
Alex-ID
agm010142703
Elements
4
Sites
54
Space group
Cc (#9)
Crystal system
monoclinic
Volume
884.38
ų
Cell a
11.8332
Å
Cell b
11.8332
Å
Cell c
7.2289
Å
α angle
89.52
°
β angle
90.48
°
γ angle
60.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ca2Co4O15
Ba
12.00 · 22.2%
Ca
4.00 · 7.4%
Co
8.00 · 14.8%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0310
eV/atom
Formation energy
-2.3942
eV/atom
Corrected total energy
-366.1035
eV
Raw total energy
-330.0428
eV
Electronic Structure
Indirect band gap
0.8374
eV
Direct band gap
0.8619
eV
DOS at Fermi level
-0.4473
Total magnetisation
12.1241
μB
Additional Information
Prototype ID
A2B4C6D15_1_spg9
Decomposition
Ba2CoO4 CaO CoO
Computed at
2025-01-30 12:31:47
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: agm010142703).
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 agm010142703
data_agm010142703
_cell_length_a 11.83324
_cell_length_b 11.83324
_cell_length_c 7.22892
_cell_angle_alpha 89.52232
_cell_angle_beta 90.47768
_cell_angle_gamma 60.90433
_cell_volume 884.37922
_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 0.18165 0.17217 0.65001 1.00000
Ba2 Ba 0.18786 0.65764 0.69497 1.00000
Ba3 Ba 0.64147 0.19231 0.66263 1.00000
Ba4 Ba 0.82783 0.81835 0.15001 1.00000
Ba5 Ba 0.80769 0.35853 0.16263 1.00000
Ba6 Ba 0.34236 0.81214 0.19497 1.00000
Ba7 Ba 0.33816 0.34232 0.99919 1.00000
Ba8 Ba 0.65768 0.66184 0.49919 1.00000
Ba9 Ba 0.98490 0.98770 0.47467 1.00000
Ba10 Ba 0.01230 0.01510 0.97467 1.00000
Ba11 Ba 0.47977 0.05538 0.34396 1.00000
Ba12 Ba 0.94462 0.52023 0.84396 1.00000
Ca1 Ca 0.47227 0.48487 0.36715 1.00000
Ca2 Ca 0.05342 0.48017 0.37460 1.00000
Ca3 Ca 0.51513 0.52773 0.86715 1.00000
Ca4 Ca 0.51983 0.94658 0.87460 1.00000
Co1 Co 0.17548 0.16868 0.14831 1.00000
Co2 Co 0.17599 0.63544 0.18576 1.00000
Co3 Co 0.64825 0.18324 0.13718 1.00000
Co4 Co 0.83132 0.82452 0.64831 1.00000
Co5 Co 0.81676 0.35175 0.63718 1.00000
Co6 Co 0.36456 0.82401 0.68576 1.00000
Co7 Co 0.32321 0.36240 0.55617 1.00000
Co8 Co 0.63760 0.67679 0.05617 1.00000
O1 O 0.93182 0.68022 0.51932 1.00000
O2 O 0.68375 0.38277 0.48763 1.00000
O3 O 0.42158 0.92971 0.59041 1.00000
O4 O 0.92569 0.39179 0.51360 1.00000
O5 O 0.73421 0.95141 0.48635 1.00000
O6 O 0.41376 0.67401 0.54161 1.00000
O7 O 0.04859 0.26579 0.98635 1.00000
O8 O 0.32599 0.58624 0.04161 1.00000
O9 O 0.60821 0.07431 0.01360 1.00000
O10 O 0.07029 0.57842 0.09041 1.00000
O11 O 0.31978 0.06818 0.01932 1.00000
O12 O 0.61723 0.31625 0.98763 1.00000
O13 O 0.21660 0.26504 0.29951 1.00000
O14 O 0.25380 0.50536 0.38376 1.00000
O15 O 0.52537 0.25816 0.31305 1.00000
O16 O 0.73496 0.78340 0.79951 1.00000
O17 O 0.74184 0.47463 0.81305 1.00000
O18 O 0.49464 0.74620 0.88376 1.00000
O19 O 0.42637 0.42412 0.67326 1.00000
O20 O 0.40250 0.20098 0.66246 1.00000
O21 O 0.16349 0.41335 0.67031 1.00000
O22 O 0.57588 0.57363 0.17326 1.00000
O23 O 0.58665 0.83651 0.17031 1.00000
O24 O 0.79902 0.59750 0.16246 1.00000
O25 O 0.93400 0.86876 0.78239 1.00000
O26 O 0.89089 0.18448 0.70855 1.00000
O27 O 0.19252 0.89210 0.73145 1.00000
O28 O 0.13124 0.06600 0.28239 1.00000
O29 O 0.10790 0.80748 0.23145 1.00000
O30 O 0.81552 0.10911 0.20855 1.00000
