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BaAc(PuRh2)2

Alexandria ALEX

Alex-ID: agm040397008 · Space group: R-3m (#166)

Basic Information

Formula
BaAc(PuRh2)2
Alex-ID
agm040397008
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.58
ų
Cell a
4.4451
Å
Cell b
4.4451
Å
Cell c
12.2319
Å
α angle
79.56
°
β angle
100.44
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc(PuRh2)2
Ba
1.00 · 12.5%
Ac
1.00 · 12.5%
Pu
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-0.4614
eV/atom
Corrected total energy
-67.7918
eV
Raw total energy
-67.7918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
9.3986
Total magnetisation
8.9551
μB

Additional Information

Prototype ID

ABC2D4_1088_spg5

Decomposition

Ba6Rh AcRh PuRh2 PuRh

Computed at

2025-03-09 05:48:03

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: agm040397008).

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 agm040397008
data_agm040397008
_cell_length_a     4.44515
_cell_length_b     4.44515
_cell_length_c     12.23189
_cell_angle_alpha  79.56134
_cell_angle_beta   100.43866
_cell_angle_gamma  120.04905
_cell_volume       204.58241
_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
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.25329 0.74671 0.25826 1.00000
  Pu2 Pu 0.74671 0.25329 0.74174 1.00000
  Rh1 Rh 0.61046 0.38954 0.33008 1.00000
  Rh2 Rh 0.10066 0.89934 0.80374 1.00000
  Rh3 Rh 0.89934 0.10066 0.19626 1.00000
  Rh4 Rh 0.38954 0.61046 0.66992 1.00000
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