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MgCu2Pd5Pt

Alexandria ALEX

Alex-ID: agm005175892 · Space group: I4/mcm (#140)

Basic Information

Formula
MgCu2Pd5Pt
Alex-ID
agm005175892
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
285.90
ų
Cell a
6.1180
Å
Cell b
6.1180
Å
Cell c
8.7783
Å
α angle
110.39
°
β angle
110.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCu2Pd5Pt
Mg
2.00 · 11.1%
Cu
4.00 · 22.2%
Pd
10.00 · 55.6%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2753
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-83.9057
eV
Raw total energy
-83.9057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
16.3263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Cu2PdPt MgPd5 MgCu5Pd6 Mg2PdPt5

Computed at

2023-01-16 05:33:10.880481

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: agm005175892).

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 agm005175892
data_agm005175892
_cell_length_a     6.11797
_cell_length_b     6.11797
_cell_length_c     8.77829
_cell_angle_alpha  110.39387
_cell_angle_beta   110.39387
_cell_angle_gamma  90.00000
_cell_volume       285.89820
_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 0.25000 0.25000 0.50000 1.00000
  Mg2 Mg 0.75000 0.75000 0.50000 1.00000
  Cu1 Cu 0.12437 0.37563 0.00000 1.00000
  Cu2 Cu 0.62437 0.12437 0.00000 1.00000
  Cu3 Cu 0.37563 0.87563 1.00000 1.00000
  Cu4 Cu 0.87563 0.62437 0.00000 1.00000
  Pd1 Pd 0.91455 0.41455 0.26463 1.00000
  Pd2 Pd 0.64992 0.14992 0.73537 1.00000
  Pd3 Pd 0.08545 0.58545 0.73537 1.00000
  Pd4 Pd 0.14992 0.08545 0.73537 1.00000
  Pd5 Pd 0.58545 0.64992 0.73537 1.00000
  Pd6 Pd 0.85008 0.91455 0.26463 1.00000
  Pd7 Pd 0.41455 0.35008 0.26463 1.00000
  Pd8 Pd 0.35008 0.85008 0.26463 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
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