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Mg5GePd6

Alexandria ALEX

Alex-ID: agm006065992 · Space group: Cmmm (#65)

Basic Information

Formula
Mg5GePd6
Alex-ID
agm006065992
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
190.95
ų
Cell a
4.5388
Å
Cell b
6.1724
Å
Cell c
7.1400
Å
α angle
90.00
°
β angle
72.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5GePd6
Mg
5.00 · 41.7%
Ge
1.00 · 8.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.6944
eV/atom
Corrected total energy
-52.0803
eV
Raw total energy
-52.0803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
4.7128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Mg2GePd5 Mg4Ge6Pd7 MgPd

Computed at

2023-09-17 12:35:09.469898

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: agm006065992).

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 agm006065992
data_agm006065992
_cell_length_a     4.53876
_cell_length_b     6.17236
_cell_length_c     7.13998
_cell_angle_alpha  89.99996
_cell_angle_beta   72.67456
_cell_angle_gamma  89.99993
_cell_volume       190.95010
_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 0.66853 0.50000 0.66182 1.00000
  Mg2 Mg 0.32940 0.00000 0.34079 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.67060 1.00000 0.65921 1.00000
  Mg5 Mg 0.33147 0.50000 0.33818 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.83890 0.75530 0.32139 1.00000
  Pd2 Pd 0.83890 0.24470 0.32139 1.00000
  Pd3 Pd 0.50000 0.24025 1.00000 1.00000
  Pd4 Pd 0.50000 0.75975 0.00000 1.00000
  Pd5 Pd 0.16110 0.75530 0.67861 1.00000
  Pd6 Pd 0.16110 0.24470 0.67861 1.00000
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