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Pu2MnB2Rh5

Alexandria ALEX

Alex-ID: agm005138490 · Space group: P4/mbm (#127)

Basic Information

Formula
Pu2MnB2Rh5
Alex-ID
agm005138490
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
294.90
ų
Cell a
3.1415
Å
Cell b
9.6887
Å
Cell c
9.6887
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2MnB2Rh5
Pu
4.00 · 20.0%
Mn
2.00 · 10.0%
B
4.00 · 20.0%
Rh
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.4486
eV/atom
Corrected total energy
-184.8631
eV
Raw total energy
-184.8631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
47.6975
Total magnetisation
28.1095
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Pu3B2Rh9 PuRh2 PuB2Rh3 MnB

Computed at

2022-07-14 14:28:01.655475

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: agm005138490).

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 agm005138490
data_agm005138490
_cell_length_a     3.14150
_cell_length_b     9.68871
_cell_length_c     9.68871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.89667
_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 0.00000 0.67746 0.17746 1.00000
  Pu2 Pu 0.00000 0.32254 0.82254 1.00000
  Pu3 Pu 0.00000 0.17746 0.32254 1.00000
  Pu4 Pu 0.00000 0.82254 0.67746 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  B1 B 0.00000 0.12227 0.62227 1.00000
  B2 B 0.00000 0.87773 0.37773 1.00000
  B3 B 0.00000 0.62227 0.87773 1.00000
  B4 B 0.00000 0.37773 0.12227 1.00000
  Rh1 Rh 0.50000 0.22278 0.06884 1.00000
  Rh2 Rh 0.50000 0.77722 0.93116 1.00000
  Rh3 Rh 0.50000 0.06884 0.77722 1.00000
  Rh4 Rh 0.50000 0.72278 0.43116 1.00000
  Rh5 Rh 0.50000 0.93116 0.22278 1.00000
  Rh6 Rh 0.50000 0.27722 0.56884 1.00000
  Rh7 Rh 0.50000 0.56884 0.72278 1.00000
  Rh8 Rh 0.50000 0.43116 0.27722 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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