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CaPu3Rh2

Alexandria ALEX

Alex-ID: agm071707974 · Space group: P6/mmm (#191)

Basic Information

Formula
CaPu3Rh2
Alex-ID
agm071707974
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
162.09
ų
Cell a
6.8812
Å
Cell b
6.8812
Å
Cell c
3.9526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPu3Rh2
Ca
1.00 · 16.7%
Pu
3.00 · 50.0%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1898
eV/atom
Formation energy
-0.1769
eV/atom
Corrected total energy
-60.7619
eV
Raw total energy
-60.7619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.2240
Total magnetisation
16.8281
μB

Additional Information

Prototype ID

AB2C3_321_spg183

Decomposition

PuRh CaPuRh Pu

Computed at

2024-09-13 13:37:05.962372

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: agm071707974).

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 agm071707974
data_agm071707974
_cell_length_a     6.88124
_cell_length_b     6.88124
_cell_length_c     3.95264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       162.08801
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
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