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PuMnRh3

Alexandria ALEX

Alex-ID: agm013199575 · Space group: P-1 (#2)

Basic Information

Formula
PuMnRh3
Alex-ID
agm013199575
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
163.13
ų
Cell a
4.7653
Å
Cell b
5.6349
Å
Cell c
6.5481
Å
α angle
100.92
°
β angle
104.23
°
γ angle
99.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMnRh3
Pu
2.00 · 20.0%
Mn
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1861
eV/atom
Formation energy
-0.2002
eV/atom
Corrected total energy
-93.1141
eV
Raw total energy
-93.1141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.8744
Total magnetisation
15.4908
μB

Additional Information

Prototype ID

ABC3_231_spg2

Decomposition

PuRh2 MnRh

Computed at

2024-07-10 22:33:47.283767

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: agm013199575).

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 agm013199575
data_agm013199575
_cell_length_a     4.76528
_cell_length_b     5.63492
_cell_length_c     6.54814
_cell_angle_alpha  100.92177
_cell_angle_beta   104.22860
_cell_angle_gamma  99.53967
_cell_volume       163.13274
_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 0.67202 0.63479 0.87056 1.00000
  Pu2 Pu 0.32798 0.36521 0.12944 1.00000
  Mn1 Mn 0.85384 0.06158 0.31215 1.00000
  Mn2 Mn 0.14616 0.93842 0.68785 1.00000
  Rh1 Rh 0.94884 0.58048 0.31077 1.00000
  Rh2 Rh 0.26984 0.85938 0.09129 1.00000
  Rh3 Rh 0.43878 0.22400 0.49385 1.00000
  Rh4 Rh 0.56122 0.77600 0.50615 1.00000
  Rh5 Rh 0.05116 0.41952 0.68923 1.00000
  Rh6 Rh 0.73016 0.14062 0.90871 1.00000
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