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Mn5Cd(CoO6)2

Alexandria ALEX

Alex-ID: agm010540322 · Space group: P1 (#1)

Basic Information

Formula
Mn5Cd(CoO6)2
Alex-ID
agm010540322
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.98
ų
Cell a
5.1097
Å
Cell b
5.5781
Å
Cell c
9.1587
Å
α angle
69.35
°
β angle
106.30
°
γ angle
117.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Cd(CoO6)2
Mn
5.00 · 25.0%
Cd
1.00 · 5.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-1.7260
eV/atom
Corrected total energy
-155.0380
eV
Raw total energy
-134.4583
eV

Electronic Structure

Indirect band gap
0.7191
eV
Direct band gap
0.7408
eV
DOS at Fermi level
-0.1933
Total magnetisation
22.9997
μB

Additional Information

Prototype ID

AB2C5D12_25_spg1

Decomposition

Co3O4 MnO2 Mn3Cd2O8 Mn2O3

Computed at

2024-05-30 21:53:31.717296

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: agm010540322).

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 agm010540322
data_agm010540322
_cell_length_a     5.10966
_cell_length_b     5.57815
_cell_length_c     9.15873
_cell_angle_alpha  69.35062
_cell_angle_beta   106.30496
_cell_angle_gamma  117.21686
_cell_volume       214.97971
_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 0.26007 0.10080 0.42585 1.00000
  Mn2 Mn 0.76359 0.60539 0.91534 1.00000
  Mn3 Mn 0.24052 0.39567 0.07337 1.00000
  Mn4 Mn 0.73240 0.89198 0.58414 1.00000
  Mn5 Mn 0.53991 0.90301 0.17459 1.00000
  Cd1 Cd 0.94630 0.57496 0.31896 1.00000
  Co1 Co 0.45684 0.09955 0.81675 1.00000
  Co2 Co 0.03740 0.39432 0.68428 1.00000
  O1 O 0.77098 0.54521 0.71926 1.00000
  O2 O 0.28564 0.06083 0.22112 1.00000
  O3 O 0.30030 0.73969 0.53492 1.00000
  O4 O 0.80787 0.24866 0.02300 1.00000
  O5 O 0.32862 0.37020 0.88530 1.00000
  O6 O 0.82782 0.90273 0.38918 1.00000
  O7 O 0.72611 0.94924 0.78205 1.00000
  O8 O 0.26908 0.45882 0.27673 1.00000
  O9 O 0.19640 0.75816 0.97206 1.00000
  O10 O 0.68386 0.24152 0.49603 1.00000
  O11 O 0.16370 0.12188 0.61468 1.00000
  O12 O 0.66260 0.63739 0.09237 1.00000
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