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Mg4CuPd2Rh

Alexandria ALEX

Alex-ID: agm045190860 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg4CuPd2Rh
Alex-ID
agm045190860
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
126.23
ų
Cell a
4.4544
Å
Cell b
4.4544
Å
Cell c
6.3619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4CuPd2Rh
Mg
4.00 · 50.0%
Cu
1.00 · 12.5%
Pd
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.5294
eV/atom
Corrected total energy
-32.5110
eV
Raw total energy
-32.5110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_54_spg6

Decomposition

Mg3Pd2Rh MgCu2 Mg4CuRh MgPd

Computed at

2025-07-01 04:54:33

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: agm045190860).

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 agm045190860
data_agm045190860
_cell_length_a     4.45438
_cell_length_b     4.45438
_cell_length_c     6.36194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.23066
_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 0.00000 0.50000 0.74507 1.00000
  Mg2 Mg 0.00000 0.50000 0.25493 1.00000
  Mg3 Mg 0.50000 0.00000 0.74507 1.00000
  Mg4 Mg 0.50000 0.00000 0.25493 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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