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Mg4PdRh3

Alexandria ALEX

Alex-ID: agm048574053 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg4PdRh3
Alex-ID
agm048574053
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
123.04
ų
Cell a
3.1379
Å
Cell b
3.1379
Å
Cell c
12.4959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4PdRh3
Mg
4.00 · 50.0%
Pd
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.5554
eV/atom
Corrected total energy
-38.0691
eV
Raw total energy
-38.0691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1896_spg47

Decomposition

Mg5PdRh4 Mg2PdRh

Computed at

2024-10-16 05:18:53.936755

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: agm048574053).

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 agm048574053
data_agm048574053
_cell_length_a     3.13791
_cell_length_b     3.13791
_cell_length_c     12.49594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.04079
_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 0.00000 0.86831 1.00000
  Mg2 Mg 0.00000 0.00000 0.13169 1.00000
  Mg3 Mg 0.00000 0.00000 0.37631 1.00000
  Mg4 Mg 0.00000 0.00000 0.62369 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.25150 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.74850 1.00000
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