Ba4Ca4Fe3NiO15
Alexandria ALEXAlex-ID: agm010989003 · Space group: P6_3mc (#186)
Basic Information
Formula
Ba4Ca4Fe3NiO15
Alex-ID
agm010989003
Elements
5
Sites
54
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
795.48
ų
Cell a
11.5926
Å
Cell b
11.5926
Å
Cell c
6.8350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ca4Fe3NiO15
Ba
8.00 · 14.8%
Ca
8.00 · 14.8%
Fe
6.00 · 11.1%
Ni
2.00 · 3.7%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0279
eV/atom
Formation energy
-2.5041
eV/atom
Corrected total energy
-377.7104
eV
Raw total energy
-335.9157
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8796
Total magnetisation
27.9873
μB
Additional Information
Prototype ID
AB3C4D4E15_0_spg186
Decomposition
Ba6Ca2Fe4O15 Ba5Ca8Fe4O21 Ba8Fe8O21 BaNiO3 NiO
Computed at
2024-07-24 14:54:47.688966
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: agm010989003).
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 agm010989003
data_agm010989003
_cell_length_a 11.59261
_cell_length_b 11.59261
_cell_length_c 6.83496
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 795.47981
_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 0.82868 0.65735 0.34255 1.00000
Ba2 Ba 0.65735 0.82868 0.84255 1.00000
Ba3 Ba 0.17132 0.82868 0.84255 1.00000
Ba4 Ba 0.82868 0.17132 0.34255 1.00000
Ba5 Ba 0.17132 0.34265 0.84255 1.00000
Ba6 Ba 0.34265 0.17132 0.34255 1.00000
Ba7 Ba 0.33333 0.66667 0.15560 1.00000
Ba8 Ba 0.66667 0.33333 0.65560 1.00000
Ca1 Ca 0.00000 0.00000 0.15576 1.00000
Ca2 Ca 0.52266 0.47734 0.01093 1.00000
Ca3 Ca 0.04532 0.52266 0.51093 1.00000
Ca4 Ca 0.95468 0.47734 0.01093 1.00000
Ca5 Ca 0.52266 0.04532 0.01093 1.00000
Ca6 Ca 0.00000 0.00000 0.65576 1.00000
Ca7 Ca 0.47734 0.95468 0.51093 1.00000
Ca8 Ca 0.47734 0.52266 0.51093 1.00000
Fe1 Fe 0.17671 0.35342 0.33868 1.00000
Fe2 Fe 0.35342 0.17671 0.83868 1.00000
Fe3 Fe 0.82329 0.17671 0.83868 1.00000
Fe4 Fe 0.17671 0.82329 0.33868 1.00000
Fe5 Fe 0.64658 0.82329 0.33868 1.00000
Fe6 Fe 0.82329 0.64658 0.83868 1.00000
Ni1 Ni 0.33333 0.66667 0.67971 1.00000
Ni2 Ni 0.66667 0.33333 0.17971 1.00000
O1 O 0.08832 0.17665 0.42737 1.00000
O2 O 0.17665 0.08832 0.92737 1.00000
O3 O 0.91168 0.08832 0.92737 1.00000
O4 O 0.08832 0.91168 0.42737 1.00000
O5 O 0.82335 0.91168 0.42737 1.00000
O6 O 0.91168 0.82335 0.92737 1.00000
O7 O 0.32862 0.39257 0.19619 1.00000
O8 O 0.06395 0.67138 0.19619 1.00000
O9 O 0.60743 0.93605 0.19619 1.00000
O10 O 0.39257 0.06395 0.69619 1.00000
O11 O 0.67138 0.60743 0.69619 1.00000
O12 O 0.93605 0.32862 0.69619 1.00000
O13 O 0.06395 0.39257 0.19619 1.00000
O14 O 0.39257 0.32862 0.69619 1.00000
O15 O 0.67138 0.06395 0.69619 1.00000
O16 O 0.32862 0.93605 0.19619 1.00000
O17 O 0.60743 0.67138 0.19619 1.00000
O18 O 0.93605 0.60743 0.69619 1.00000
O19 O 0.25083 0.50166 0.51179 1.00000
O20 O 0.50166 0.25083 0.01179 1.00000
O21 O 0.74917 0.25083 0.01179 1.00000
O22 O 0.25083 0.74917 0.51179 1.00000
O23 O 0.49834 0.74917 0.51179 1.00000
O24 O 0.74917 0.49834 0.01179 1.00000
O25 O 0.58714 0.17427 0.33159 1.00000
O26 O 0.17427 0.58714 0.83159 1.00000
O27 O 0.41286 0.58714 0.83159 1.00000
O28 O 0.58714 0.41286 0.33159 1.00000
O29 O 0.82573 0.41286 0.33159 1.00000
O30 O 0.41286 0.82573 0.83159 1.00000
