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Pu3(AsRh)4

Alexandria ALEX

Alex-ID: agm009848639 · Space group: Immm (#71)

Basic Information

Formula
Pu3(AsRh)4
Alex-ID
agm009848639
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.14
ų
Cell a
13.1615
Å
Cell b
13.1615
Å
Cell c
13.1615
Å
α angle
162.77
°
β angle
161.78
°
γ angle
25.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(AsRh)4
Pu
3.00 · 27.3%
As
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-0.7730
eV/atom
Corrected total energy
-99.5027
eV
Raw total energy
-99.5027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
35.4417
Total magnetisation
15.3335
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Pu3(AsRh)4

Computed at

2024-11-14 08:06:57.923188

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: agm009848639).

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 agm009848639
data_agm009848639
_cell_length_a     13.16154
_cell_length_b     13.16154
_cell_length_c     13.16154
_cell_angle_alpha  162.76738
_cell_angle_beta   161.77884
_cell_angle_gamma  25.18123
_cell_volume       211.13541
_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 0.14277 0.64277 0.50000 1.00000
  Pu2 Pu 0.85723 0.35723 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  As1 As 0.05007 0.05007 0.00000 1.00000
  As2 As 0.94993 0.94993 0.00000 1.00000
  As3 As 0.30668 0.80668 0.50000 1.00000
  As4 As 0.69332 0.19332 0.50000 1.00000
  Rh1 Rh 0.59880 0.09880 0.50000 1.00000
  Rh2 Rh 0.75017 0.75017 0.00000 1.00000
  Rh3 Rh 0.24983 0.24983 0.00000 1.00000
  Rh4 Rh 0.40120 0.90120 0.50000 1.00000
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