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Ba4Mn2FeRuO12

Alexandria ALEX

Alex-ID: agm011337460 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ba4Mn2FeRuO12
Alex-ID
agm011337460
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
260.98
ų
Cell a
9.8738
Å
Cell b
9.8738
Å
Cell c
9.8738
Å
α angle
33.49
°
β angle
33.49
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Mn2FeRuO12
Ba
4.00 · 20.0%
Mn
2.00 · 10.0%
Fe
1.00 · 5.0%
Ru
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
-2.3224
eV/atom
Corrected total energy
-149.7154
eV
Raw total energy
-135.1932
eV

Electronic Structure

Indirect band gap
0.0582
eV
Direct band gap
0.1498
eV
DOS at Fermi level
4.6420
Total magnetisation
8.0155
μB

Additional Information

Prototype ID

ABC2D4E12_52_spg160

Decomposition

Ba2FeRuO6 BaMnO3

Computed at

2024-04-08 04:46:23

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: agm011337460).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm011337460
data_agm011337460
_cell_length_a     9.87377
_cell_length_b     9.87377
_cell_length_c     9.87377
_cell_angle_alpha  33.48620
_cell_angle_beta   33.48620
_cell_angle_gamma  33.48620
_cell_volume       260.97826
_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 0.24873 0.24873 0.24873 1.00000
  Ba2 Ba 0.50016 0.50016 0.50016 1.00000
  Ba3 Ba 0.99983 0.99983 0.99983 1.00000
  Ba4 Ba 0.75108 0.75108 0.75108 1.00000
  Mn1 Mn 0.12384 0.12384 0.12384 1.00000
  Mn2 Mn 0.87270 0.87270 0.87270 1.00000
  Fe1 Fe 0.37776 0.37776 0.37776 1.00000
  Ru1 Ru 0.62453 0.62453 0.62453 1.00000
  O1 O 0.99841 0.99841 0.50716 1.00000
  O2 O 0.24747 0.24747 0.75760 1.00000
  O3 O 0.75116 0.75116 0.24643 1.00000
  O4 O 0.50129 0.50129 0.99352 1.00000
  O5 O 0.24643 0.75116 0.75116 1.00000
  O6 O 0.50716 0.99841 0.99841 1.00000
  O7 O 0.99352 0.50129 0.50129 1.00000
  O8 O 0.75760 0.24747 0.24747 1.00000
  O9 O 0.75116 0.24643 0.75116 1.00000
  O10 O 0.99841 0.50716 0.99841 1.00000
  O11 O 0.50129 0.99352 0.50129 1.00000
  O12 O 0.24747 0.75760 0.24747 1.00000
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