Ba13Ca8Fe4Ru4O37
Alexandria ALEXAlex-ID: agm010670321 · Space group: I4/m (#87)
Basic Information
Formula
Ba13Ca8Fe4Ru4O37
Alex-ID
agm010670321
Elements
5
Sites
66
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
1,025.52
ų
Cell a
13.6252
Å
Cell b
13.6252
Å
Cell c
13.6252
Å
α angle
92.58
°
β angle
92.58
°
γ angle
155.49
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba13Ca8Fe4Ru4O37
Ba
13.00 · 19.7%
Ca
8.00 · 12.1%
Fe
4.00 · 6.1%
Ru
4.00 · 6.1%
O
37.00 · 56.1%
Energy & Stability
Energy above hull
0.0031
eV/atom
Formation energy
-2.6568
eV/atom
Corrected total energy
-470.7672
eV
Raw total energy
-433.8505
eV
Electronic Structure
Indirect band gap
0.5849
eV
Direct band gap
0.5849
eV
DOS at Fermi level
-1.1734
Total magnetisation
31.9753
μB
Additional Information
Prototype ID
A4B4C8D13E37_0_spg87
Decomposition
Ba3CaRu2O9 Ba4FeRuO8 Ba4Ca4Fe3RuO15 CaO
Computed at
2024-08-29 11:25:22.543070
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: agm010670321).
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 agm010670321
data_agm010670321
_cell_length_a 13.62520
_cell_length_b 13.62520
_cell_length_c 13.62520
_cell_angle_alpha 92.58279
_cell_angle_beta 92.58279
_cell_angle_gamma 155.48794
_cell_volume 1025.51948
_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 0.79505 0.91936 0.71440 1.00000
Ba2 Ba 0.01346 0.39162 0.40508 1.00000
Ba3 Ba 0.36102 0.56649 0.92751 1.00000
Ba4 Ba 0.39162 0.98654 0.37816 1.00000
Ba5 Ba 0.98654 0.60838 0.59492 1.00000
Ba6 Ba 0.63898 0.43351 0.07249 1.00000
Ba7 Ba 0.56649 0.63898 0.20548 1.00000
Ba8 Ba 0.43351 0.36102 0.79452 1.00000
Ba9 Ba 0.08064 0.79505 0.87569 1.00000
Ba10 Ba 0.60838 0.01346 0.62184 1.00000
Ba11 Ba 0.00000 0.00000 0.00000 1.00000
Ba12 Ba 0.91936 0.20495 0.12431 1.00000
Ba13 Ba 0.20495 0.08064 0.28560 1.00000
Ca1 Ca 0.30451 0.75975 0.06427 1.00000
Ca2 Ca 0.18609 0.62386 0.80995 1.00000
Ca3 Ca 0.62386 0.81391 0.43778 1.00000
Ca4 Ca 0.69549 0.24025 0.93573 1.00000
Ca5 Ca 0.75975 0.69549 0.45524 1.00000
Ca6 Ca 0.37614 0.18609 0.56222 1.00000
Ca7 Ca 0.81391 0.37614 0.19005 1.00000
Ca8 Ca 0.24025 0.30451 0.54476 1.00000
Fe1 Fe 0.77659 0.09832 0.87491 1.00000
Fe2 Fe 0.90168 0.77659 0.67826 1.00000
Fe3 Fe 0.22341 0.90168 0.12509 1.00000
Fe4 Fe 0.09832 0.22341 0.32174 1.00000
Ru1 Ru 0.53773 0.19987 0.73760 1.00000
Ru2 Ru 0.19987 0.46227 0.66214 1.00000
Ru3 Ru 0.80013 0.53773 0.33786 1.00000
Ru4 Ru 0.46227 0.80013 0.26240 1.00000
O1 O 0.42671 0.70029 0.12701 1.00000
O2 O 0.97699 0.28032 0.76276 1.00000
O3 O 0.89610 0.48937 0.38547 1.00000
O4 O 0.51063 0.89610 0.40672 1.00000
O5 O 0.41020 0.63148 0.56701 1.00000
O6 O 0.46416 0.06815 0.05372 1.00000
O7 O 0.71968 0.48244 0.69668 1.00000
O8 O 0.53584 0.93185 0.94628 1.00000
O9 O 0.10390 0.51063 0.61453 1.00000
O10 O 0.06009 0.12893 0.18903 1.00000
O11 O 0.41045 0.46416 0.39601 1.00000
O12 O 0.02301 0.71968 0.23724 1.00000
O13 O 0.06447 0.84319 0.43299 1.00000
O14 O 0.93553 0.15681 0.56701 1.00000
O15 O 0.48937 0.10390 0.59328 1.00000
O16 O 0.12893 0.93991 0.06884 1.00000
O17 O 0.36852 0.93553 0.77872 1.00000
O18 O 0.78577 0.02301 0.30332 1.00000
O19 O 0.93185 0.98557 0.39601 1.00000
O20 O 0.63148 0.06447 0.22128 1.00000
O21 O 0.28032 0.51756 0.30332 1.00000
O22 O 0.93991 0.87107 0.81097 1.00000
O23 O 0.84319 0.41020 0.77872 1.00000
O24 O 0.57329 0.29971 0.87299 1.00000
O25 O 0.98557 0.58955 0.05372 1.00000
O26 O 0.29971 0.42671 0.72642 1.00000
O27 O 0.15681 0.58980 0.22128 1.00000
O28 O 0.51756 0.21423 0.23724 1.00000
O29 O 0.48244 0.78577 0.76276 1.00000
O30 O 0.06815 0.01443 0.60399 1.00000
O31 O 0.01443 0.41045 0.94628 1.00000
O32 O 0.50000 0.50000 0.00000 1.00000
O33 O 0.58980 0.36852 0.43299 1.00000
O34 O 0.21423 0.97699 0.69668 1.00000
O35 O 0.87107 0.06009 0.93116 1.00000
O36 O 0.58955 0.53584 0.60399 1.00000
O37 O 0.70029 0.57329 0.27358 1.00000
