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PuMn3(GaRh2)4

Alexandria ALEX

Alex-ID: agm050935486 · Space group: R-3m (#166)

Basic Information

Formula
PuMn3(GaRh2)4
Alex-ID
agm050935486
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
236.88
ų
Cell a
14.9952
Å
Cell b
14.9952
Å
Cell c
14.9952
Å
α angle
16.49
°
β angle
16.49
°
γ angle
16.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuMn3(GaRh2)4
Pu
1.00 · 6.3%
Mn
3.00 · 18.8%
Ga
4.00 · 25.0%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.5342
eV/atom
Corrected total energy
-121.3171
eV
Raw total energy
-121.3171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9847
Total magnetisation
17.0369
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

MnGaRh2 MnGa2Rh3 Pu2GaRh3

Computed at

2024-10-30 06:40:26.215923

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: agm050935486).

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 agm050935486
data_agm050935486
_cell_length_a     14.99522
_cell_length_b     14.99522
_cell_length_c     14.99522
_cell_angle_alpha  16.48967
_cell_angle_beta   16.48967
_cell_angle_gamma  16.48967
_cell_volume       236.88152
_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 0.00000 0.00000 1.00000
  Mn1 Mn 0.75456 0.75456 0.75456 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.24544 0.24544 0.24544 1.00000
  Ga1 Ga 0.87275 0.87275 0.87275 1.00000
  Ga2 Ga 0.61750 0.61750 0.61750 1.00000
  Ga3 Ga 0.38250 0.38250 0.38250 1.00000
  Ga4 Ga 0.12725 0.12725 0.12725 1.00000
  Rh1 Rh 0.18655 0.18655 0.18655 1.00000
  Rh2 Rh 0.93233 0.93233 0.93233 1.00000
  Rh3 Rh 0.69580 0.69580 0.69580 1.00000
  Rh4 Rh 0.44088 0.44088 0.44088 1.00000
  Rh5 Rh 0.55912 0.55912 0.55912 1.00000
  Rh6 Rh 0.30420 0.30420 0.30420 1.00000
  Rh7 Rh 0.06767 0.06767 0.06767 1.00000
  Rh8 Rh 0.81345 0.81345 0.81345 1.00000
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