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Mn6CdPd12

Alexandria ALEX

Alex-ID: agm003689239 · Space group: R-3 (#148)

Basic Information

Formula
Mn6CdPd12
Alex-ID
agm003689239
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
282.83
ų
Cell a
6.6495
Å
Cell b
6.6495
Å
Cell c
6.6495
Å
α angle
98.65
°
β angle
98.65
°
γ angle
98.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6CdPd12
Mn
6.00 · 31.6%
Cd
1.00 · 5.3%
Pd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.4212
eV/atom
Formation energy
0.1635
eV/atom
Corrected total energy
-115.1481
eV
Raw total energy
-115.1481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9844
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Mn2CdPd5 Mn3Pd5 MnPd2

Computed at

2022-04-13 01:41:27.503822

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: agm003689239).

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 agm003689239
data_agm003689239
_cell_length_a     6.64949
_cell_length_b     6.64949
_cell_length_c     6.64949
_cell_angle_alpha  98.64914
_cell_angle_beta   98.64914
_cell_angle_gamma  98.64914
_cell_volume       282.82597
_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 0.53229 0.70137 0.29337 1.00000
  Mn2 Mn 0.70663 0.46771 0.29863 1.00000
  Mn3 Mn 0.29863 0.70663 0.46771 1.00000
  Mn4 Mn 0.46771 0.29863 0.70663 1.00000
  Mn5 Mn 0.29337 0.53229 0.70137 1.00000
  Mn6 Mn 0.70137 0.29337 0.53229 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.93581 0.63100 0.67472 1.00000
  Pd2 Pd 0.67472 0.93581 0.63100 1.00000
  Pd3 Pd 0.63100 0.67472 0.93581 1.00000
  Pd4 Pd 0.06419 0.36900 0.32528 1.00000
  Pd5 Pd 0.32528 0.06419 0.36900 1.00000
  Pd6 Pd 0.36900 0.32528 0.06419 1.00000
  Pd7 Pd 0.92975 0.83166 0.34227 1.00000
  Pd8 Pd 0.16834 0.65773 0.07025 1.00000
  Pd9 Pd 0.65773 0.07025 0.16834 1.00000
  Pd10 Pd 0.07025 0.16834 0.65773 1.00000
  Pd11 Pd 0.83166 0.34227 0.92975 1.00000
  Pd12 Pd 0.34227 0.92975 0.83166 1.00000
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