Navigation

HEAS Data Platform · Materials Science Database

Ac2Pu3Rh4

Alexandria ALEX

Alex-ID: agm005662335 · Space group: Cmce (#64)

Basic Information

Formula
Ac2Pu3Rh4
Alex-ID
agm005662335
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
428.18
ų
Cell a
6.3173
Å
Cell b
8.1748
Å
Cell c
8.8725
Å
α angle
90.00
°
β angle
110.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pu3Rh4
Ac
4.00 · 22.2%
Pu
6.00 · 33.3%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.4662
eV/atom
Corrected total energy
-169.6277
eV
Raw total energy
-169.6277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
42.1241
Total magnetisation
31.8893
μB

Additional Information

Prototype ID

A2B3C4_724_spg64

Decomposition

PuRh Pu AcRh

Computed at

2023-06-28 04:20:24.908294

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: agm005662335).

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 agm005662335
data_agm005662335
_cell_length_a     6.31727
_cell_length_b     8.17479
_cell_length_c     8.87249
_cell_angle_alpha  89.99979
_cell_angle_beta   110.85494
_cell_angle_gamma  90.00000
_cell_volume       428.17751
_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
  Ac1 Ac 0.10730 0.59332 0.21459 1.00000
  Ac2 Ac 0.89270 0.40668 0.78541 1.00000
  Ac3 Ac 0.39270 0.09332 0.78541 1.00000
  Ac4 Ac 0.60730 0.90668 0.21459 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Pu3 Pu 0.53680 0.75000 0.57360 1.00000
  Pu4 Pu 0.96320 0.25000 0.42640 1.00000
  Pu5 Pu 0.46320 0.25000 0.42640 1.00000
  Pu6 Pu 0.03680 0.75000 0.57360 1.00000
  Rh1 Rh 0.70164 0.75000 0.90328 1.00000
  Rh2 Rh 0.79836 0.25000 0.09672 1.00000
  Rh3 Rh 0.29836 0.25000 0.09672 1.00000
  Rh4 Rh 0.20164 0.75000 0.90328 1.00000
  Rh5 Rh 0.17639 0.95743 0.35277 1.00000
  Rh6 Rh 0.82361 0.04257 0.64723 1.00000
  Rh7 Rh 0.32361 0.45743 0.64723 1.00000
  Rh8 Rh 0.67639 0.54257 0.35277 1.00000
Get direct link