Ba6Y2Fe4O15
Alexandria ALEXAlex-ID: agm005291339 · Space group: P2/c (#13)
Basic Information
Formula
Ba6Y2Fe4O15
Alex-ID
agm005291339
Elements
4
Sites
54
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
924.92
ų
Cell a
6.0621
Å
Cell b
8.1558
Å
Cell c
18.7106
Å
α angle
88.93
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba6Y2Fe4O15
Ba
12.00 · 22.2%
Y
4.00 · 7.4%
Fe
8.00 · 14.8%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8098
eV/atom
Corrected total energy
-417.0998
eV
Raw total energy
-374.1671
eV
Electronic Structure
Indirect band gap
2.4869
eV
Direct band gap
2.5508
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB
Additional Information
Prototype ID
A2B4C6D15_4_spg13
Decomposition
Ba6Y2Fe4O15
Computed at
2022-12-17 07:31:25.619312
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: agm005291339).
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 agm005291339
data_agm005291339
_cell_length_a 6.06213
_cell_length_b 8.15584
_cell_length_c 18.71059
_cell_angle_alpha 88.92859
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 924.92286
_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 0.27955 0.00000 0.25000 1.00000
Ba2 Ba 0.72045 0.00000 0.75000 1.00000
Ba3 Ba 0.33641 0.50000 0.25000 1.00000
Ba4 Ba 0.66359 0.50000 0.75000 1.00000
Ba5 Ba 0.75141 0.97400 0.08968 1.00000
Ba6 Ba 0.75141 0.02600 0.41032 1.00000
Ba7 Ba 0.24859 0.02600 0.91032 1.00000
Ba8 Ba 0.24859 0.97400 0.58968 1.00000
Ba9 Ba 0.24600 0.50171 0.57714 1.00000
Ba10 Ba 0.24600 0.49829 0.92286 1.00000
Ba11 Ba 0.75400 0.49829 0.42286 1.00000
Ba12 Ba 0.75400 0.50171 0.07714 1.00000
Y1 Y 0.25248 0.75346 0.40921 1.00000
Y2 Y 0.25248 0.24654 0.09079 1.00000
Y3 Y 0.74752 0.24654 0.59079 1.00000
Y4 Y 0.74752 0.75346 0.90921 1.00000
Fe1 Fe 0.25521 0.75494 0.05918 1.00000
Fe2 Fe 0.25521 0.24506 0.44082 1.00000
Fe3 Fe 0.74479 0.24506 0.94082 1.00000
Fe4 Fe 0.74479 0.75494 0.55918 1.00000
Fe5 Fe 0.77957 0.76896 0.26628 1.00000
Fe6 Fe 0.77957 0.23104 0.23372 1.00000
Fe7 Fe 0.22043 0.23104 0.73372 1.00000
Fe8 Fe 0.22043 0.76896 0.76628 1.00000
O1 O 0.79888 0.00000 0.25000 1.00000
O2 O 0.20112 0.00000 0.75000 1.00000
O3 O 0.76609 0.95786 0.60900 1.00000
O4 O 0.76609 0.04214 0.89100 1.00000
O5 O 0.23391 0.04214 0.39100 1.00000
O6 O 0.23391 0.95786 0.10900 1.00000
O7 O 0.23874 0.52896 0.08856 1.00000
O8 O 0.23874 0.47104 0.41144 1.00000
O9 O 0.76126 0.47104 0.91144 1.00000
O10 O 0.76126 0.52896 0.58856 1.00000
O11 O 0.06262 0.72512 0.30477 1.00000
O12 O 0.06262 0.27488 0.19523 1.00000
O13 O 0.93738 0.27488 0.69523 1.00000
O14 O 0.93738 0.72512 0.80477 1.00000
O15 O 0.56222 0.74693 0.34025 1.00000
O16 O 0.56222 0.25307 0.15975 1.00000
O17 O 0.43778 0.25307 0.65975 1.00000
O18 O 0.43778 0.74693 0.84025 1.00000
O19 O 0.48020 0.76574 0.50410 1.00000
O20 O 0.48020 0.23426 0.99590 1.00000
O21 O 0.51980 0.23426 0.49590 1.00000
O22 O 0.51980 0.76574 0.00410 1.00000
O23 O 0.02161 0.77020 0.98967 1.00000
O24 O 0.02161 0.22980 0.51033 1.00000
O25 O 0.97839 0.22980 0.01033 1.00000
O26 O 0.97839 0.77020 0.48967 1.00000
O27 O 0.33526 0.68970 0.68166 1.00000
O28 O 0.33526 0.31030 0.81834 1.00000
O29 O 0.66474 0.31030 0.31834 1.00000
O30 O 0.66474 0.68970 0.18166 1.00000
