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Mg4GePd7

Alexandria ALEX

Alex-ID: agm003664559 · Space group: C2/m (#12)

Basic Information

Formula
Mg4GePd7
Alex-ID
agm003664559
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.00
ų
Cell a
4.7749
Å
Cell b
9.1622
Å
Cell c
5.5127
Å
α angle
76.77
°
β angle
64.34
°
γ angle
74.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4GePd7
Mg
4.00 · 33.3%
Ge
1.00 · 8.3%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2492
eV/atom
Formation energy
-0.4489
eV/atom
Corrected total energy
-52.7327
eV
Raw total energy
-52.7327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
5.0987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_92_spg12

Decomposition

Mg2GePd5 MgPd

Computed at

2022-04-20 10:54:22.543739

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: agm003664559).

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 agm003664559
data_agm003664559
_cell_length_a     4.77486
_cell_length_b     9.16220
_cell_length_c     5.51266
_cell_angle_alpha  76.77404
_cell_angle_beta   64.33671
_cell_angle_gamma  74.89588
_cell_volume       207.99856
_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 0.59945 0.22455 0.57656 1.00000
  Mg2 Mg 0.40055 0.77545 0.42344 1.00000
  Mg3 Mg 0.83126 0.62499 0.71249 1.00000
  Mg4 Mg 0.16874 0.37501 0.28751 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.79572 0.91750 0.49106 1.00000
  Pd2 Pd 0.20428 0.08250 0.50894 1.00000
  Pd3 Pd 0.09103 0.71201 0.10594 1.00000
  Pd4 Pd 0.90897 0.28799 0.89406 1.00000
  Pd5 Pd 0.36828 0.48878 0.77467 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.63172 0.51122 0.22533 1.00000
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