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Mg3CuPd3

Alexandria ALEX

Alex-ID: agm005991578 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3CuPd3
Alex-ID
agm005991578
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
237.24
ų
Cell a
6.2616
Å
Cell b
6.2616
Å
Cell c
6.0526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3CuPd3
Mg
6.00 · 42.9%
Cu
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-0.4838
eV/atom
Corrected total energy
-55.8179
eV
Raw total energy
-55.8179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
5.2805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Cu MgPd

Computed at

2023-08-06 06:37:30.113173

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: agm005991578).

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 agm005991578
data_agm005991578
_cell_length_a     6.26159
_cell_length_b     6.26159
_cell_length_c     6.05262
_cell_angle_alpha  90.00177
_cell_angle_beta   90.00177
_cell_angle_gamma  88.58187
_cell_volume       237.23552
_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 0.25207 0.25207 0.50015 1.00000
  Mg2 Mg 0.24678 0.75322 0.50000 1.00000
  Mg3 Mg 0.75322 0.24678 0.50000 1.00000
  Mg4 Mg 0.29276 0.70724 0.00000 1.00000
  Mg5 Mg 0.70724 0.29276 1.00000 1.00000
  Mg6 Mg 0.74793 0.74793 0.49985 1.00000
  Cu1 Cu 0.25389 0.25389 0.99987 1.00000
  Cu2 Cu 0.74611 0.74611 0.00013 1.00000
  Pd1 Pd 0.99995 0.99995 0.76795 1.00000
  Pd2 Pd 0.49993 0.00006 0.24410 1.00000
  Pd3 Pd 0.00006 0.49993 0.24410 1.00000
  Pd4 Pd 0.50007 0.99994 0.75590 1.00000
  Pd5 Pd 0.99994 0.50007 0.75590 1.00000
  Pd6 Pd 0.00005 0.00005 0.23205 1.00000
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