Ba4Sr2La2Fe4O15
Alexandria ALEXAlex-ID: agm010168321 · Space group: Cc (#9)
Basic Information
Formula
Ba4Sr2La2Fe4O15
Alex-ID
agm010168321
Elements
5
Sites
54
Space group
Cc (#9)
Crystal system
monoclinic
Volume
854.92
ų
Cell a
11.8295
Å
Cell b
11.8295
Å
Cell c
7.0477
Å
α angle
89.92
°
β angle
89.92
°
γ angle
119.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sr2La2Fe4O15
Ba
8.00 · 14.8%
Sr
4.00 · 7.4%
La
4.00 · 7.4%
Fe
8.00 · 14.8%
O
30.00 · 55.6%
Energy & Stability
Energy above hull
0.0402
eV/atom
Formation energy
-2.7599
eV/atom
Corrected total energy
-407.3342
eV
Raw total energy
-364.4015
eV
Electronic Structure
Indirect band gap
2.4272
eV
Direct band gap
2.4278
eV
DOS at Fermi level
0.0000
Total magnetisation
32.2529
μB
Additional Information
Prototype ID
A2B2C4D4E15_1_spg1
Decomposition
Ba6La2Fe4O15 Sr3(FeO3)2 La2O3
Computed at
2024-10-01 03:47:26.707194
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: agm010168321).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010168321
data_agm010168321
_cell_length_a 11.82945
_cell_length_b 11.82945
_cell_length_c 7.04767
_cell_angle_alpha 89.91939
_cell_angle_beta 89.91939
_cell_angle_gamma 119.90386
_cell_volume 854.91688
_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 0.17410 0.82661 0.33390 1.00000
Ba2 Ba 0.65518 0.83144 0.32790 1.00000
Ba3 Ba 0.17024 0.34529 0.33472 1.00000
Ba4 Ba 0.82661 0.17410 0.83390 1.00000
Ba5 Ba 0.34529 0.17024 0.83472 1.00000
Ba6 Ba 0.83144 0.65518 0.82790 1.00000
Ba7 Ba 0.33381 0.67024 0.02670 1.00000
Ba8 Ba 0.67024 0.33381 0.52670 1.00000
Sr1 Sr 0.00014 0.00011 0.50581 1.00000
Sr2 Sr 0.00011 0.00014 0.00581 1.00000
Sr3 Sr 0.04595 0.52219 0.66675 1.00000
Sr4 Sr 0.52219 0.04595 0.16675 1.00000
La1 La 0.47819 0.52217 0.66349 1.00000
La2 La 0.47828 0.95656 0.66827 1.00000
La3 La 0.52217 0.47819 0.16349 1.00000
La4 La 0.95656 0.47828 0.16827 1.00000
Fe1 Fe 0.17505 0.82107 0.83347 1.00000
Fe2 Fe 0.64874 0.82330 0.83145 1.00000
Fe3 Fe 0.17672 0.35394 0.83590 1.00000
Fe4 Fe 0.82107 0.17505 0.33347 1.00000
Fe5 Fe 0.35394 0.17672 0.33590 1.00000
Fe6 Fe 0.82330 0.64874 0.33145 1.00000
Fe7 Fe 0.33320 0.66548 0.48554 1.00000
Fe8 Fe 0.66548 0.33320 0.98554 1.00000
O1 O 0.67272 0.06396 0.48276 1.00000
O2 O 0.39439 0.33087 0.47217 1.00000
O3 O 0.93328 0.60575 0.46569 1.00000
O4 O 0.39075 0.06522 0.48293 1.00000
O5 O 0.93548 0.32676 0.46703 1.00000
O6 O 0.66892 0.60610 0.46997 1.00000
O7 O 0.32676 0.93548 0.96703 1.00000
O8 O 0.60610 0.66892 0.96997 1.00000
O9 O 0.06522 0.39075 0.98293 1.00000
O10 O 0.60575 0.93328 0.96569 1.00000
O11 O 0.06396 0.67272 0.98276 1.00000
O12 O 0.33087 0.39439 0.97217 1.00000
O13 O 0.25355 0.75234 0.65985 1.00000
O14 O 0.50373 0.74956 0.65479 1.00000
O15 O 0.25389 0.49804 0.65794 1.00000
O16 O 0.75234 0.25355 0.15985 1.00000
O17 O 0.49804 0.25389 0.15794 1.00000
O18 O 0.74956 0.50373 0.15479 1.00000
O19 O 0.41564 0.58423 0.33456 1.00000
O20 O 0.17367 0.58616 0.33106 1.00000
O21 O 0.41334 0.82521 0.34149 1.00000
O22 O 0.58423 0.41564 0.83456 1.00000
O23 O 0.82521 0.41334 0.84149 1.00000
O24 O 0.58616 0.17367 0.83106 1.00000
O25 O 0.90331 0.08723 0.23638 1.00000
O26 O 0.18439 0.09344 0.23957 1.00000
O27 O 0.90708 0.81914 0.23912 1.00000
O28 O 0.08723 0.90331 0.73638 1.00000
O29 O 0.81914 0.90708 0.73912 1.00000
O30 O 0.09344 0.18439 0.73957 1.00000
