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Mg2GePd2

Alexandria ALEX

Alex-ID: agm005840720 · Space group: Immm (#71)

Basic Information

Formula
Mg2GePd2
Alex-ID
agm005840720
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
89.37
ų
Cell a
4.1556
Å
Cell b
5.4776
Å
Cell c
5.2184
Å
α angle
121.66
°
β angle
113.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2GePd2
Mg
2.00 · 40.0%
Ge
1.00 · 20.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.5595
eV/atom
Corrected total energy
-20.9895
eV
Raw total energy
-20.9895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
2.0167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_315_spg71

Decomposition

Mg3(GePd)2 Mg4Ge6Pd7 MgPd

Computed at

2023-08-03 21:45:52.045046

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: agm005840720).

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 agm005840720
data_agm005840720
_cell_length_a     4.15564
_cell_length_b     5.47762
_cell_length_c     5.21845
_cell_angle_alpha  121.65696
_cell_angle_beta   113.46378
_cell_angle_gamma  90.00000
_cell_volume       89.36840
_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 0.80916 0.30916 0.61833 1.00000
  Mg2 Mg 0.19084 0.69084 0.38167 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.74472 1.00000 1.00000
  Pd2 Pd 0.50000 0.25528 0.00000 1.00000
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