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Mg2GePd4

Alexandria ALEX

Alex-ID: agm005990843 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2GePd4
Alex-ID
agm005990843
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.98
ų
Cell a
5.3480
Å
Cell b
5.3480
Å
Cell c
5.3480
Å
α angle
101.28
°
β angle
113.71
°
γ angle
113.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GePd4
Mg
2.00 · 28.6%
Ge
1.00 · 14.3%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-0.5350
eV/atom
Corrected total energy
-32.3231
eV
Raw total energy
-32.3231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_908_spg139

Decomposition

Mg2GePd5 Mg4Ge6Pd7 MgPd

Computed at

2023-10-13 18:32:58

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: agm005990843).

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 agm005990843
data_agm005990843
_cell_length_a     5.34801
_cell_length_b     5.34801
_cell_length_c     5.34801
_cell_angle_alpha  101.28478
_cell_angle_beta   113.71311
_cell_angle_gamma  113.71310
_cell_volume       115.98250
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
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