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Pu3PaRh2

Alexandria ALEX

Alex-ID: agm003423643 · Space group: C2/m (#12)

Basic Information

Formula
Pu3PaRh2
Alex-ID
agm003423643
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.04
ų
Cell a
3.9614
Å
Cell b
10.2980
Å
Cell c
7.8627
Å
α angle
130.90
°
β angle
99.13
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3PaRh2
Pu
6.00 · 50.0%
Pa
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2361
eV/atom
Formation energy
-0.1976
eV/atom
Corrected total energy
-136.7655
eV
Raw total energy
-136.7655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
25.1900
Total magnetisation
10.1809
μB

Additional Information

Prototype ID

AB2C3_1574_spg12

Decomposition

PaRh2 Pu

Computed at

2022-02-14 08:13:03.077972

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: agm003423643).

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 agm003423643
data_agm003423643
_cell_length_a     3.96142
_cell_length_b     10.29796
_cell_length_c     7.86268
_cell_angle_alpha  130.89887
_cell_angle_beta   99.12569
_cell_angle_gamma  90.01002
_cell_volume       237.04253
_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 0.43858 0.26141 0.02279 1.00000
  Pu2 Pu 0.56142 0.73859 0.97721 1.00000
  Pu3 Pu 0.78393 0.05397 0.60801 1.00000
  Pu4 Pu 0.21446 0.44409 0.38821 1.00000
  Pu5 Pu 0.21607 0.94603 0.39199 1.00000
  Pu6 Pu 0.78554 0.55591 0.61179 1.00000
  Pa1 Pa 0.00000 0.50000 0.00000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.29631 0.33647 0.67649 1.00000
  Rh2 Rh 0.70376 0.15997 0.32352 1.00000
  Rh3 Rh 0.29624 0.84003 0.67648 1.00000
  Rh4 Rh 0.70369 0.66353 0.32351 1.00000
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