Navigation

HEAS Data Platform · Materials Science Database

Mg6Pd2Rh

Alexandria ALEX

Alex-ID: agm003491237 · Space group: Immm (#71)

Basic Information

Formula
Mg6Pd2Rh
Alex-ID
agm003491237
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
185.25
ų
Cell a
4.4128
Å
Cell b
6.2900
Å
Cell c
7.6900
Å
α angle
114.14
°
β angle
106.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6Pd2Rh
Mg
6.00 · 66.7%
Pd
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.3650
eV/atom
Corrected total energy
-30.5901
eV
Raw total energy
-30.5901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_663_spg12

Decomposition

Mg2Pd MgPd Mg5Rh2

Computed at

2022-02-28 14:01:19.527356

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: agm003491237).

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 agm003491237
data_agm003491237
_cell_length_a     4.41285
_cell_length_b     6.28996
_cell_length_c     7.69004
_cell_angle_alpha  114.14004
_cell_angle_beta   106.38000
_cell_angle_gamma  90.00000
_cell_volume       185.24882
_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 0.16417 0.40939 0.32804 1.00000
  Mg2 Mg 0.83583 0.08135 0.67196 1.00000
  Mg3 Mg 0.83583 0.59061 0.67196 1.00000
  Mg4 Mg 0.50000 0.24354 0.00000 1.00000
  Mg5 Mg 0.16417 0.91865 0.32804 1.00000
  Mg6 Mg 0.50000 0.75646 1.00000 1.00000
  Pd1 Pd 0.66684 0.66679 0.33358 1.00000
  Pd2 Pd 0.33316 0.33321 0.66642 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link