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Sr2Ca2PuRh2

Alexandria ALEX

Alex-ID: agm024942475 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr2Ca2PuRh2
Alex-ID
agm024942475
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.55
ų
Cell a
6.0029
Å
Cell b
6.0029
Å
Cell c
10.7952
Å
α angle
71.77
°
β angle
71.77
°
γ angle
40.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca2PuRh2
Sr
2.00 · 28.6%
Ca
2.00 · 28.6%
Pu
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.2493
eV/atom
Corrected total energy
-38.1631
eV
Raw total energy
-38.1631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
10.1356
Total magnetisation
5.0038
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

Sr6Rh Ca5Rh2 Ca2PuRh3 CaPuRh

Computed at

2024-10-26 11:50:15.354249

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: agm024942475).

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 agm024942475
data_agm024942475
_cell_length_a     6.00287
_cell_length_b     6.00287
_cell_length_c     10.79517
_cell_angle_alpha  71.77304
_cell_angle_beta   71.77304
_cell_angle_gamma  40.15815
_cell_volume       236.54518
_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
  Sr1 Sr 0.09325 0.09325 0.13334 1.00000
  Sr2 Sr 0.90675 0.90675 0.86666 1.00000
  Ca1 Ca 0.76211 0.76211 0.34727 1.00000
  Ca2 Ca 0.23789 0.23789 0.65273 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.53387 0.53387 0.63684 1.00000
  Rh2 Rh 0.46613 0.46613 0.36316 1.00000
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