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PuMgRh

Alexandria ALEX

Alex-ID: agm005644607 · Space group: P4_2/m (#84)

Alexandria Database API

Basic Information

Formula
PuMgRh
Alex-ID
agm005644607
Elements
3
Sites
12
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
259.66
ų
Cell a
4.3707
Å
Cell b
7.7078
Å
Cell c
7.7078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMgRh
Pu
4.00 · 33.3%
Mg
4.00 · 33.3%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-0.2612
eV/atom
Corrected total energy
-96.2459
eV
Raw total energy
-96.2459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.7040
Total magnetisation
22.4380
μB

Additional Information

Prototype ID

ABC_8773_spg84

Decomposition

Pu4MgRh3 Mg5Rh2 Pu

Computed at

2023-06-17 20:10:26.656716

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: agm005644607).

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 agm005644607
data_agm005644607
_cell_length_a     4.37071
_cell_length_b     7.70779
_cell_length_c     7.70779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.66408
_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 0.76928 0.56858 1.00000
  Pu2 Pu 0.00000 0.43142 0.76928 1.00000
  Pu3 Pu 0.00000 0.56858 0.23072 1.00000
  Pu4 Pu 0.50000 0.23072 0.43142 1.00000
  Mg1 Mg 0.50000 0.88626 0.15827 1.00000
  Mg2 Mg 0.50000 0.11374 0.84173 1.00000
  Mg3 Mg 0.00000 0.15827 0.11374 1.00000
  Mg4 Mg 0.00000 0.84173 0.88626 1.00000
  Rh1 Rh 0.50000 0.35772 0.09687 1.00000
  Rh2 Rh 0.00000 0.90313 0.35772 1.00000
  Rh3 Rh 0.00000 0.09687 0.64228 1.00000
  Rh4 Rh 0.50000 0.64228 0.90313 1.00000
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