Ba4Ca2Nd2Co4O15
Alexandria ALEXAlex-ID: agm010163004 · Space group: Cc (#9)
Basic Information
Formula
Ba4Ca2Nd2Co4O15
Alex-ID
agm010163004
Elements
5
Sites
54
Space group
Cc (#9)
Crystal system
monoclinic
Volume
811.62
ų
Cell a
11.7248
Å
Cell b
11.7248
Å
Cell c
6.8231
Å
α angle
89.86
°
β angle
89.86
°
γ angle
120.08
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ca2Nd2Co4O15
Ba
8.00 · 14.8%
Ca
4.00 · 7.4%
Nd
4.00 · 7.4%
Co
8.00 · 14.8%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6267
eV/atom
Corrected total energy
-389.8954
eV
Raw total energy
-353.8347
eV
Electronic Structure
Indirect band gap
1.2202
eV
Direct band gap
1.2247
eV
DOS at Fermi level
-0.0200
Total magnetisation
31.8473
μB
Additional Information
Prototype ID
A2B2C4D4E15_1_spg1
Decomposition
Ba4Ca2Nd2Co4O15
Computed at
2024-10-25 03:44:33.810836
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: agm010163004).
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 agm010163004
data_agm010163004
_cell_length_a 11.72481
_cell_length_b 11.72481
_cell_length_c 6.82314
_cell_angle_alpha 89.86080
_cell_angle_beta 89.86080
_cell_angle_gamma 120.08451
_cell_volume 811.61636
_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 0.16980 0.82757 0.67427 1.00000
Ba2 Ba 0.16835 0.34263 0.67742 1.00000
Ba3 Ba 0.65987 0.83100 0.67166 1.00000
Ba4 Ba 0.82757 0.16980 0.17427 1.00000
Ba5 Ba 0.83100 0.65987 0.17166 1.00000
Ba6 Ba 0.34263 0.16835 0.17742 1.00000
Ba7 Ba 0.33498 0.67150 0.99684 1.00000
Ba8 Ba 0.67150 0.33498 0.49684 1.00000
Ca1 Ca 0.00028 0.00015 0.46613 1.00000
Ca2 Ca 0.00015 0.00028 0.96613 1.00000
Ca3 Ca 0.47603 0.95247 0.34160 1.00000
Ca4 Ca 0.95247 0.47603 0.84160 1.00000
Nd1 Nd 0.47466 0.52442 0.33845 1.00000
Nd2 Nd 0.04926 0.52426 0.33498 1.00000
Nd3 Nd 0.52442 0.47466 0.83845 1.00000
Nd4 Nd 0.52426 0.04926 0.83498 1.00000
Co1 Co 0.17420 0.82663 0.16381 1.00000
Co2 Co 0.17073 0.34505 0.16266 1.00000
Co3 Co 0.65163 0.82841 0.16520 1.00000
Co4 Co 0.82663 0.17420 0.66381 1.00000
Co5 Co 0.82841 0.65163 0.66520 1.00000
Co6 Co 0.34505 0.17073 0.66266 1.00000
Co7 Co 0.33430 0.67085 0.54121 1.00000
Co8 Co 0.67085 0.33430 0.04121 1.00000
O1 O 0.93933 0.32995 0.52629 1.00000
O2 O 0.66686 0.60598 0.53805 1.00000
O3 O 0.39378 0.06201 0.53698 1.00000
O4 O 0.93733 0.60742 0.52807 1.00000
O5 O 0.66757 0.06218 0.53688 1.00000
O6 O 0.39175 0.33338 0.53966 1.00000
O7 O 0.06218 0.66757 0.03688 1.00000
O8 O 0.33338 0.39175 0.03966 1.00000
O9 O 0.60742 0.93733 0.02807 1.00000
O10 O 0.06201 0.39378 0.03698 1.00000
O11 O 0.32995 0.93933 0.02629 1.00000
O12 O 0.60598 0.66686 0.03805 1.00000
O13 O 0.24669 0.75278 0.33746 1.00000
O14 O 0.24737 0.49261 0.33829 1.00000
O15 O 0.50363 0.74963 0.33916 1.00000
O16 O 0.75278 0.24669 0.83746 1.00000
O17 O 0.74963 0.50363 0.83916 1.00000
O18 O 0.49261 0.24737 0.83829 1.00000
O19 O 0.41764 0.58333 0.67375 1.00000
O20 O 0.41812 0.83461 0.67353 1.00000
O21 O 0.16785 0.58366 0.66442 1.00000
O22 O 0.58333 0.41764 0.17375 1.00000
O23 O 0.58366 0.16785 0.16442 1.00000
O24 O 0.83461 0.41812 0.17353 1.00000
O25 O 0.91418 0.08631 0.72715 1.00000
O26 O 0.91152 0.82568 0.73154 1.00000
O27 O 0.16989 0.08555 0.72516 1.00000
O28 O 0.08631 0.91418 0.22715 1.00000
O29 O 0.08555 0.16989 0.22516 1.00000
O30 O 0.82568 0.91152 0.23154 1.00000
