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Mg2AgPd6

Alexandria ALEX

Alex-ID: agm005644465 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Mg2AgPd6
Alex-ID
agm005644465
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
286.14
ų
Cell a
4.0966
Å
Cell b
8.3575
Å
Cell c
8.3575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2AgPd6
Mg
4.00 · 22.2%
Ag
2.00 · 11.1%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.4168
eV/atom
Corrected total energy
-81.8968
eV
Raw total energy
-81.8968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Ag3Pd MgPd2 MgPd3

Computed at

2023-07-08 15:04:42.390024

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: agm005644465).

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 agm005644465
data_agm005644465
_cell_length_a     4.09658
_cell_length_b     8.35749
_cell_length_c     8.35753
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99962
_cell_angle_gamma  89.99999
_cell_volume       286.13779
_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 0.99996 0.32329 0.82315 1.00000
  Mg2 Mg 0.50004 0.82329 0.67685 1.00000
  Mg3 Mg 0.49996 0.17671 0.32315 1.00000
  Mg4 Mg 0.00004 0.67671 0.17685 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 1.00000 0.00559 0.16512 1.00000
  Pd2 Pd 0.00003 0.66511 0.50570 1.00000
  Pd3 Pd 0.00003 0.66057 0.83955 1.00000
  Pd4 Pd 0.49997 0.16058 0.66045 1.00000
  Pd5 Pd 0.49997 0.16511 0.99430 1.00000
  Pd6 Pd 0.50000 0.50559 0.33488 1.00000
  Pd7 Pd 0.00000 0.99441 0.83488 1.00000
  Pd8 Pd 0.99997 0.33489 0.49430 1.00000
  Pd9 Pd 0.99997 0.33943 0.16045 1.00000
  Pd10 Pd 0.50003 0.83942 0.33955 1.00000
  Pd11 Pd 0.50003 0.83489 0.00570 1.00000
  Pd12 Pd 0.50000 0.49441 0.66512 1.00000
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