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Mg5MnPd6

Alexandria ALEX

Alex-ID: agm063402971 · Space group: Cmmm (#65)

Basic Information

Formula
Mg5MnPd6
Alex-ID
agm063402971
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
190.46
ų
Cell a
6.8747
Å
Cell b
6.8747
Å
Cell c
6.7204
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5MnPd6
Mg
5.00 · 41.7%
Mn
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.6518
eV/atom
Corrected total energy
-56.1210
eV
Raw total energy
-56.1210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.2690
Total magnetisation
4.4511
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

MgMnPd2 MgPd

Computed at

2024-12-22 08:58:29

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: agm063402971).

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 agm063402971
data_agm063402971
_cell_length_a     6.87470
_cell_length_b     6.87470
_cell_length_c     6.72039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15489
_cell_volume       190.45946
_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
  Mg1 Mg 0.83358 0.16642 0.50000 1.00000
  Mg2 Mg 0.16470 0.83530 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.83530 0.16470 0.00000 1.00000
  Mg5 Mg 0.16642 0.83358 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.66596 0.33404 0.24727 1.00000
  Pd2 Pd 0.66596 0.33404 0.75273 1.00000
  Pd3 Pd 0.00000 0.00000 0.75343 1.00000
  Pd4 Pd 0.00000 0.00000 0.24657 1.00000
  Pd5 Pd 0.33404 0.66596 0.24727 1.00000
  Pd6 Pd 0.33404 0.66596 0.75273 1.00000
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