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Pu5MnRh6

Alexandria ALEX

Alex-ID: agm006114598 · Space group: Immm (#71)

Basic Information

Formula
Pu5MnRh6
Alex-ID
agm006114598
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
229.44
ų
Cell a
4.6075
Å
Cell b
8.3295
Å
Cell c
8.3296
Å
α angle
120.31
°
β angle
106.05
°
γ angle
106.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5MnRh6
Mn
1.00 · 8.3%
Rh
6.00 · 50.0%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-0.3394
eV/atom
Corrected total energy
-129.0101
eV
Raw total energy
-129.0101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
46.6537
Total magnetisation
-9.0924
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

PuRh2 Mn PuRh

Computed at

2023-09-18 07:16:14.017671

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: agm006114598).

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 agm006114598
data_agm006114598
_cell_length_a     4.60750
_cell_length_b     8.32950
_cell_length_c     8.32964
_cell_angle_alpha  120.31087
_cell_angle_beta   106.05385
_cell_angle_gamma  106.05409
_cell_volume       229.44229
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.24526 0.08952 0.40103 1.00000
  Rh2 Rh 0.75473 0.59896 0.91048 1.00000
  Rh3 Rh 0.75762 0.25774 0.25774 1.00000
  Rh4 Rh 0.24238 0.74226 0.74226 1.00000
  Rh5 Rh 0.24527 0.40104 0.08952 1.00000
  Rh6 Rh 0.75474 0.91048 0.59897 1.00000
  Pu1 Pu 0.50000 0.15208 0.84791 1.00000
  Pu2 Pu 1.00000 0.31947 0.68052 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.00000 0.68053 0.31948 1.00000
  Pu5 Pu 0.50000 0.84792 0.15209 1.00000
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