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BaThMnRuO5

Alexandria ALEX

Alex-ID: agm011104495 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
BaThMnRuO5
Alex-ID
agm011104495
Elements
5
Sites
18
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
283.83
ų
Cell a
5.5815
Å
Cell b
5.5815
Å
Cell c
9.1108
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaThMnRuO5
Ba
2.00 · 11.1%
Th
2.00 · 11.1%
Mn
2.00 · 11.1%
Ru
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2557
eV/atom
Formation energy
-2.5840
eV/atom
Corrected total energy
-151.6751
eV
Raw total energy
-141.2905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.1178
Total magnetisation
9.5806
μB

Additional Information

Prototype ID

ABCDE5_29_spg99

Decomposition

Ba9Mn7O21 Ba3MnRu2O9 Mn3O4 ThO2 Ru

Computed at

2024-07-04 17:49:53.304572

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: agm011104495).

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 agm011104495
data_agm011104495
_cell_length_a     5.58150
_cell_length_b     5.58150
_cell_length_c     9.11079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.82993
_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 0.00000 0.50000 0.95902 1.00000
  Ba2 Ba 0.50000 0.00000 0.95902 1.00000
  Th1 Th 0.00000 0.50000 0.48563 1.00000
  Th2 Th 0.50000 0.00000 0.48563 1.00000
  Mn1 Mn 0.00000 0.00000 0.25155 1.00000
  Mn2 Mn 0.50000 0.50000 0.25155 1.00000
  Ru1 Ru 0.00000 0.00000 0.68782 1.00000
  Ru2 Ru 0.50000 0.50000 0.68782 1.00000
  O1 O 0.50000 0.50000 0.03045 1.00000
  O2 O 0.00000 0.00000 0.03045 1.00000
  O3 O 0.24663 0.74663 0.68791 1.00000
  O4 O 0.75337 0.25337 0.68791 1.00000
  O5 O 0.25337 0.24663 0.68791 1.00000
  O6 O 0.74663 0.75337 0.68791 1.00000
  O7 O 0.25030 0.75030 0.35329 1.00000
  O8 O 0.74970 0.24970 0.35329 1.00000
  O9 O 0.24970 0.25030 0.35329 1.00000
  O10 O 0.75030 0.74970 0.35329 1.00000
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