Navigation

HEAS Data Platform · Materials Science Database

PuMg(CdRh2)2

Alexandria ALEX

Alex-ID: agm030253431 · Space group: R-3m (#166)

Basic Information

Formula
PuMg(CdRh2)2
Alex-ID
agm030253431
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.76
ų
Cell a
7.9058
Å
Cell b
7.9058
Å
Cell c
7.9058
Å
α angle
34.00
°
β angle
34.00
°
γ angle
34.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMg(CdRh2)2
Pu
1.00 · 12.5%
Mg
1.00 · 12.5%
Cd
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.3552
eV/atom
Corrected total energy
-50.0212
eV
Raw total energy
-50.0212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
9.8115
Total magnetisation
3.9026
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PuMg4Rh5 PuRh3 PuRh2 Cd2Rh

Computed at

2024-10-27 03:37:53.103434

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: agm030253431).

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 agm030253431
data_agm030253431
_cell_length_a     7.90578
_cell_length_b     7.90578
_cell_length_c     7.90578
_cell_angle_alpha  34.00431
_cell_angle_beta   34.00431
_cell_angle_gamma  34.00431
_cell_volume       137.75842
_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
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.74523 0.74523 0.74523 1.00000
  Cd2 Cd 0.25477 0.25477 0.25477 1.00000
  Rh1 Rh 0.37927 0.37927 0.37927 1.00000
  Rh2 Rh 0.87618 0.87618 0.87618 1.00000
  Rh3 Rh 0.12382 0.12382 0.12382 1.00000
  Rh4 Rh 0.62073 0.62073 0.62073 1.00000
Get direct link