BaNd4(CoO3)5
Alexandria ALEXAlex-ID: agm006221817 · Space group: C2/c (#15)
Basic Information
Formula
BaNd4(CoO3)5
Alex-ID
agm006221817
Elements
4
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
580.86
ų
Cell a
9.4301
Å
Cell b
9.4301
Å
Cell c
13.3212
Å
α angle
62.29
°
β angle
62.29
°
γ angle
34.14
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaNd4(CoO3)5
Ba
2.00 · 4.0%
Nd
8.00 · 16.0%
Co
10.00 · 20.0%
O
30.00 · 60.0%
Energy & Stability
Energy above hull
0.0370
eV/atom
Formation energy
-2.4417
eV/atom
Corrected total energy
-384.0930
eV
Raw total energy
-344.2843
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
6.2062
Total magnetisation
17.8201
μB
Additional Information
Prototype ID
AB4C5D15_3_spg9
Decomposition
Nd3CoO6 NdO2 Co3O4 BaCoO3
Computed at
2024-10-30 04:25:59
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: agm006221817).
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 agm006221817
data_agm006221817
_cell_length_a 9.43008
_cell_length_b 9.43008
_cell_length_c 13.32117
_cell_angle_alpha 62.28610
_cell_angle_beta 62.28610
_cell_angle_gamma 34.14139
_cell_volume 580.86483
_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 0.48927 0.51073 0.75000 1.00000
Ba2 Ba 0.51073 0.48927 0.25000 1.00000
Nd1 Nd 0.29575 0.29636 0.55279 1.00000
Nd2 Nd 0.09389 0.10849 0.35463 1.00000
Nd3 Nd 0.89151 0.90611 0.14537 1.00000
Nd4 Nd 0.70364 0.70425 0.94721 1.00000
Nd5 Nd 0.70425 0.70364 0.44721 1.00000
Nd6 Nd 0.29636 0.29575 0.05279 1.00000
Nd7 Nd 0.10849 0.09389 0.85463 1.00000
Nd8 Nd 0.90611 0.89151 0.64537 1.00000
Co1 Co 0.29850 0.30001 0.80043 1.00000
Co2 Co 0.09102 0.10918 0.59938 1.00000
Co3 Co 0.90898 0.89082 0.40062 1.00000
Co4 Co 0.70150 0.69999 0.19957 1.00000
Co5 Co 0.50000 0.50000 0.00000 1.00000
Co6 Co 0.89082 0.90898 0.90062 1.00000
Co7 Co 0.69999 0.70150 0.69957 1.00000
Co8 Co 0.50000 0.50000 0.50000 1.00000
Co9 Co 0.30001 0.29850 0.30043 1.00000
Co10 Co 0.10918 0.09102 0.09938 1.00000
O1 O 0.81834 0.25141 0.05787 1.00000
O2 O 0.56787 0.09515 0.87954 1.00000
O3 O 0.36811 0.92657 0.66838 1.00000
O4 O 0.19947 0.66046 0.47612 1.00000
O5 O 0.97052 0.49957 0.27892 1.00000
O6 O 0.33954 0.80053 0.02388 1.00000
O7 O 0.07343 0.63189 0.83162 1.00000
O8 O 0.90485 0.43213 0.62046 1.00000
O9 O 0.74859 0.18166 0.44213 1.00000
O10 O 0.50043 0.02948 0.22108 1.00000
O11 O 0.18166 0.74859 0.94213 1.00000
O12 O 0.02948 0.50043 0.72108 1.00000
O13 O 0.80053 0.33954 0.52388 1.00000
O14 O 0.63189 0.07343 0.33162 1.00000
O15 O 0.43213 0.90485 0.12046 1.00000
O16 O 0.66046 0.19947 0.97612 1.00000
O17 O 0.49957 0.97052 0.77892 1.00000
O18 O 0.25141 0.81834 0.55787 1.00000
O19 O 0.09515 0.56787 0.37954 1.00000
O20 O 0.92657 0.36811 0.16838 1.00000
O21 O 0.47080 0.31926 0.65066 1.00000
O22 O 0.26829 0.12916 0.44628 1.00000
O23 O 0.03747 0.96253 0.25000 1.00000
O24 O 0.87084 0.73171 0.05372 1.00000
O25 O 0.68074 0.52920 0.84934 1.00000
O26 O 0.73171 0.87084 0.55372 1.00000
O27 O 0.52920 0.68074 0.34934 1.00000
O28 O 0.31926 0.47080 0.15066 1.00000
O29 O 0.12916 0.26829 0.94628 1.00000
O30 O 0.96253 0.03747 0.75000 1.00000
