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MnCu3(RhO3)2

Alexandria ALEX

Alex-ID: agm019228243 · Space group: C2/m (#12)

Basic Information

Formula
MnCu3(RhO3)2
Alex-ID
agm019228243
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.00
ų
Cell a
5.4354
Å
Cell b
5.4354
Å
Cell c
6.0450
Å
α angle
81.38
°
β angle
81.38
°
γ angle
120.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu3(RhO3)2
Mn
1.00 · 8.3%
Cu
3.00 · 25.0%
Rh
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-1.1402
eV/atom
Corrected total energy
-79.7838
eV
Raw total energy
-73.8892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1035
eV
DOS at Fermi level
5.1877
Total magnetisation
4.0129
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

MnCu3(RhO3)2

Computed at

2024-09-23 02:00:20.152847

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: agm019228243).

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 agm019228243
data_agm019228243
_cell_length_a     5.43540
_cell_length_b     5.43540
_cell_length_c     6.04504
_cell_angle_alpha  81.37743
_cell_angle_beta   81.37743
_cell_angle_gamma  120.89286
_cell_volume       146.00365
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.18657 0.81343 0.50000 1.00000
  Cu2 Cu 0.81343 0.18657 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.33328 0.66672 0.00000 1.00000
  Rh2 Rh 0.66672 0.33328 0.00000 1.00000
  O1 O 0.27638 0.93148 0.18233 1.00000
  O2 O 0.39248 0.39248 0.82080 1.00000
  O3 O 0.72362 0.06852 0.81767 1.00000
  O4 O 0.93148 0.27638 0.18233 1.00000
  O5 O 0.60752 0.60752 0.17920 1.00000
  O6 O 0.06852 0.72362 0.81767 1.00000
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