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PuMn2Si2Rh7

Alexandria ALEX

Alex-ID: agm032778281 · Space group: I4/mmm (#139)

Basic Information

Formula
PuMn2Si2Rh7
Alex-ID
agm032778281
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
173.57
ų
Cell a
10.7094
Å
Cell b
10.7094
Å
Cell c
10.7094
Å
α angle
157.91
°
β angle
157.91
°
γ angle
31.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMn2Si2Rh7
Pu
1.00 · 8.3%
Mn
2.00 · 16.7%
Si
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.5352
eV/atom
Corrected total energy
-101.3990
eV
Raw total energy
-101.3990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.6305
Total magnetisation
11.8720
μB

Additional Information

Prototype ID

AB2C2D7_181_spg44

Decomposition

Pu2Si7Rh12 SiRh2 MnRh PuRh3

Computed at

2025-03-09 08:04:44

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: agm032778281).

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 agm032778281
data_agm032778281
_cell_length_a     10.70938
_cell_length_b     10.70938
_cell_length_c     10.70938
_cell_angle_alpha  157.91066
_cell_angle_beta   157.91066
_cell_angle_gamma  31.43886
_cell_volume       173.56927
_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 0.00000 1.00000
  Mn1 Mn 0.67322 0.67322 0.00000 1.00000
  Mn2 Mn 0.32678 0.32678 0.00000 1.00000
  Si1 Si 0.82752 0.82752 0.00000 1.00000
  Si2 Si 0.17248 0.17248 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Rh3 Rh 0.25000 0.75000 0.50000 1.00000
  Rh4 Rh 0.10058 0.60058 0.50000 1.00000
  Rh5 Rh 0.60058 0.10058 0.50000 1.00000
  Rh6 Rh 0.39942 0.89942 0.50000 1.00000
  Rh7 Rh 0.89942 0.39942 0.50000 1.00000
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