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MgGePd5

Alexandria ALEX

Alex-ID: agm003758131 · Space group: C2/c (#15)

Basic Information

Formula
MgGePd5
Alex-ID
agm003758131
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
223.95
ų
Cell a
9.4502
Å
Cell b
9.4502
Å
Cell c
9.3054
Å
α angle
31.38
°
β angle
31.38
°
γ angle
45.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGePd5
Mg
2.00 · 14.3%
Ge
2.00 · 14.3%
Pd
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.3999
eV/atom
Corrected total energy
-69.9512
eV
Raw total energy
-69.9512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
5.3115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

GePd5 Mg2GePd5

Computed at

2022-04-19 18:26:08.001474

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: agm003758131).

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 agm003758131
data_agm003758131
_cell_length_a     9.45015
_cell_length_b     9.45015
_cell_length_c     9.30536
_cell_angle_alpha  31.37567
_cell_angle_beta   31.37567
_cell_angle_gamma  45.60009
_cell_volume       223.95053
_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 0.51239 0.48761 0.25000 1.00000
  Mg2 Mg 0.48761 0.51239 0.75000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.60353 0.98338 0.06233 1.00000
  Pd2 Pd 0.22436 0.56377 0.66919 1.00000
  Pd3 Pd 0.98338 0.60353 0.56233 1.00000
  Pd4 Pd 0.86681 0.13319 0.25000 1.00000
  Pd5 Pd 0.43623 0.77564 0.83081 1.00000
  Pd6 Pd 0.56377 0.22436 0.16919 1.00000
  Pd7 Pd 0.13319 0.86681 0.75000 1.00000
  Pd8 Pd 0.01662 0.39647 0.43767 1.00000
  Pd9 Pd 0.77564 0.43623 0.33081 1.00000
  Pd10 Pd 0.39647 0.01662 0.93767 1.00000
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