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MnRu3O8

Alexandria ALEX

Alex-ID: agm066462541 · Space group: Cmmm (#65)

Basic Information

Formula
MnRu3O8
Alex-ID
agm066462541
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
131.09
ų
Cell a
4.5928
Å
Cell b
4.5928
Å
Cell c
6.2147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnRu3O8
Mn
1.00 · 8.3%
Ru
3.00 · 25.0%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5516
eV/atom
Corrected total energy
-95.2822
eV
Raw total energy
-87.9830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.8784
Total magnetisation
2.7332
μB

Additional Information

Prototype ID

AB3C8_218_spg5

Decomposition

MnRu3O8

Computed at

2024-12-04 06:16:57

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: agm066462541).

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 agm066462541
data_agm066462541
_cell_length_a     4.59280
_cell_length_b     4.59280
_cell_length_c     6.21467
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.66964
_cell_volume       131.08852
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.75182 1.00000
  Ru3 Ru 0.00000 0.00000 0.24818 1.00000
  O1 O 0.70235 0.29765 0.23738 1.00000
  O2 O 0.19922 0.19922 0.00000 1.00000
  O3 O 0.29765 0.70235 0.23738 1.00000
  O4 O 0.29765 0.70235 0.76262 1.00000
  O5 O 0.80078 0.80078 0.00000 1.00000
  O6 O 0.70235 0.29765 0.76262 1.00000
  O7 O 0.18814 0.18814 0.50000 1.00000
  O8 O 0.81186 0.81186 0.50000 1.00000
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