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MgAg3Pd2

Alexandria ALEX

Alex-ID: agm033682175 · Space group: C2/m (#12)

Basic Information

Formula
MgAg3Pd2
Alex-ID
agm033682175
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.36
ų
Cell a
5.0254
Å
Cell b
5.0254
Å
Cell c
11.3969
Å
α angle
72.12
°
β angle
107.88
°
γ angle
131.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAg3Pd2
Mg
2.00 · 16.7%
Ag
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.2255
eV/atom
Corrected total energy
-43.7743
eV
Raw total energy
-43.7743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
3.1189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2588_spg12

Decomposition

MgPd2 Ag

Computed at

2025-04-14 03:22:13

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: agm033682175).

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 agm033682175
data_agm033682175
_cell_length_a     5.02536
_cell_length_b     5.02536
_cell_length_c     11.39692
_cell_angle_alpha  72.11817
_cell_angle_beta   107.88183
_cell_angle_gamma  131.70278
_cell_volume       202.35709
_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 0.33284 0.66716 0.33122 1.00000
  Mg2 Mg 0.66716 0.33284 0.66878 1.00000
  Ag1 Ag 0.33438 0.66562 0.58257 1.00000
  Ag2 Ag 0.66604 0.33396 0.91884 1.00000
  Ag3 Ag 0.00100 0.99900 0.24720 1.00000
  Ag4 Ag 0.99900 0.00100 0.75280 1.00000
  Ag5 Ag 0.33396 0.66604 0.08116 1.00000
  Ag6 Ag 0.66562 0.33438 0.41743 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.32913 0.67087 0.82954 1.00000
  Pd3 Pd 0.67087 0.32913 0.17046 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
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