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CaMnCu3(RuO4)3

Alexandria ALEX

Alex-ID: agm005268739 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CaMnCu3(RuO4)3
Alex-ID
agm005268739
Elements
5
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
212.59
ų
Cell a
6.5065
Å
Cell b
6.5065
Å
Cell c
6.5065
Å
α angle
109.40
°
β angle
109.40
°
γ angle
109.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMnCu3(RuO4)3
Ca
1.00 · 5.0%
Mn
1.00 · 5.0%
Cu
3.00 · 15.0%
Ru
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-1.5397
eV/atom
Corrected total energy
-141.7718
eV
Raw total energy
-131.6634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
6.8432
Total magnetisation
0.0324
μB

Additional Information

Prototype ID

ABC3D3E12_7_spg148

Decomposition

CaCu3O4 Ca2Mn3O8 CuO RuO2

Computed at

2023-05-08 07:41:49.840511

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: agm005268739).

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 agm005268739
data_agm005268739
_cell_length_a     6.50648
_cell_length_b     6.50648
_cell_length_c     6.50648
_cell_angle_alpha  109.40135
_cell_angle_beta   109.40135
_cell_angle_gamma  109.40135
_cell_volume       212.58559
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  O1 O 0.16150 0.48154 0.30062 1.00000
  O2 O 0.83181 0.13759 0.30598 1.00000
  O3 O 0.16819 0.86241 0.69402 1.00000
  O4 O 0.83850 0.51846 0.69938 1.00000
  O5 O 0.48154 0.30062 0.16150 1.00000
  O6 O 0.13759 0.30598 0.83181 1.00000
  O7 O 0.86241 0.69402 0.16819 1.00000
  O8 O 0.51846 0.69938 0.83850 1.00000
  O9 O 0.30062 0.16150 0.48154 1.00000
  O10 O 0.30598 0.83181 0.13759 1.00000
  O11 O 0.69402 0.16819 0.86241 1.00000
  O12 O 0.69938 0.83850 0.51846 1.00000
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