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Mn2Cu3RuO6

Alexandria ALEX

Alex-ID: agm020889793 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cu3RuO6
Alex-ID
agm020889793
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.07
ų
Cell a
5.4966
Å
Cell b
5.4966
Å
Cell c
6.0537
Å
α angle
81.16
°
β angle
98.84
°
γ angle
59.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cu3RuO6
Mn
2.00 · 16.7%
Cu
3.00 · 25.0%
Ru
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-1.3449
eV/atom
Corrected total energy
-85.9824
eV
Raw total energy
-78.4070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
4.3826
Total magnetisation
6.9875
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

MnCuO2 Cu RuO2

Computed at

2024-12-20 04:07:24

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: agm020889793).

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 agm020889793
data_agm020889793
_cell_length_a     5.49664
_cell_length_b     5.49664
_cell_length_c     6.05371
_cell_angle_alpha  81.16308
_cell_angle_beta   98.83692
_cell_angle_gamma  59.62403
_cell_volume       150.07153
_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 0.66676 0.66676 0.50000 1.00000
  Mn2 Mn 0.33324 0.33324 0.50000 1.00000
  Cu1 Cu 0.84854 0.84854 0.00000 1.00000
  Cu2 Cu 0.15146 0.15146 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.93852 0.74584 0.31791 1.00000
  O2 O 0.37949 0.62051 0.68275 1.00000
  O3 O 0.06148 0.25416 0.68209 1.00000
  O4 O 0.25416 0.06148 0.31791 1.00000
  O5 O 0.62051 0.37949 0.31725 1.00000
  O6 O 0.74584 0.93852 0.68209 1.00000
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