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MnPd6

Alexandria ALEX

Alex-ID: agm012518166 · Space group: R-3 (#148)

Basic Information

Formula
MnPd6
Alex-ID
agm012518166
Elements
2
Sites
7
Space group
R-3 (#148)
Crystal system
trigonal
Volume
106.58
ų
Cell a
4.8172
Å
Cell b
4.8172
Å
Cell c
4.8172
Å
α angle
99.52
°
β angle
99.52
°
γ angle
99.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPd6
Mn
1.00 · 14.3%
Pd
6.00 · 85.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-41.2203
eV
Raw total energy
-41.2203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
13.5915
Total magnetisation
4.6031
μB

Additional Information

Prototype ID

AB6_3_spg148

Decomposition

MnPd11 MnPd5

Computed at

2024-10-27 04:07:49.404708

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: agm012518166).

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 agm012518166
data_agm012518166
_cell_length_a     4.81721
_cell_length_b     4.81721
_cell_length_c     4.81721
_cell_angle_alpha  99.51614
_cell_angle_beta   99.51614
_cell_angle_gamma  99.51614
_cell_volume       106.57626
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.35772 0.92782 0.21664 1.00000
  Pd2 Pd 0.21664 0.35772 0.92782 1.00000
  Pd3 Pd 0.92782 0.21664 0.35772 1.00000
  Pd4 Pd 0.07218 0.78336 0.64228 1.00000
  Pd5 Pd 0.78336 0.64228 0.07218 1.00000
  Pd6 Pd 0.64228 0.07218 0.78336 1.00000
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