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Pu3B2Rh9

Alexandria ALEX

Alex-ID: agm024563971 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Pu3B2Rh9
Alex-ID
agm024563971
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
432.27
ų
Cell a
5.8601
Å
Cell b
5.8601
Å
Cell c
14.5350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3B2Rh9
Pu
6.00 · 21.4%
B
4.00 · 14.3%
Rh
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.5006
eV/atom
Corrected total energy
-259.0453
eV
Raw total energy
-259.0453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
89.6054
Total magnetisation
21.6381
μB

Additional Information

Prototype ID

A2B3C9_4_spg194

Decomposition

Pu3B2Rh9

Computed at

2024-11-09 12:34:00.086734

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: agm024563971).

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 agm024563971
data_agm024563971
_cell_length_a     5.86007
_cell_length_b     5.86007
_cell_length_c     14.53498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       432.26602
_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 0.75000 1.00000
  Pu2 Pu 0.00000 0.00000 0.25000 1.00000
  Pu3 Pu 0.66667 0.33333 0.92141 1.00000
  Pu4 Pu 0.33333 0.66667 0.07859 1.00000
  Pu5 Pu 0.33333 0.66667 0.42141 1.00000
  Pu6 Pu 0.66667 0.33333 0.57859 1.00000
  B1 B 0.66667 0.33333 0.15992 1.00000
  B2 B 0.33333 0.66667 0.84008 1.00000
  B3 B 0.33333 0.66667 0.65992 1.00000
  B4 B 0.66667 0.33333 0.34008 1.00000
  Rh1 Rh 0.50158 0.00316 0.75000 1.00000
  Rh2 Rh 0.99684 0.49842 0.75000 1.00000
  Rh3 Rh 0.50158 0.49842 0.75000 1.00000
  Rh4 Rh 0.49842 0.99684 0.25000 1.00000
  Rh5 Rh 0.00316 0.50158 0.25000 1.00000
  Rh6 Rh 0.49842 0.50158 0.25000 1.00000
  Rh7 Rh 0.16073 0.32145 0.91923 1.00000
  Rh8 Rh 0.67855 0.83927 0.91923 1.00000
  Rh9 Rh 0.16073 0.83927 0.91923 1.00000
  Rh10 Rh 0.83927 0.67855 0.08077 1.00000
  Rh11 Rh 0.32145 0.16073 0.08077 1.00000
  Rh12 Rh 0.83927 0.16073 0.08077 1.00000
  Rh13 Rh 0.83927 0.67855 0.41923 1.00000
  Rh14 Rh 0.32145 0.16073 0.41923 1.00000
  Rh15 Rh 0.83927 0.16073 0.41923 1.00000
  Rh16 Rh 0.16073 0.32145 0.58077 1.00000
  Rh17 Rh 0.67855 0.83927 0.58077 1.00000
  Rh18 Rh 0.16073 0.83927 0.58077 1.00000
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