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Rb2Ca4Sm3Pu(Ni2O9)2

Alexandria ALEX

Alex-ID: agm010342886 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Rb2Ca4Sm3Pu(Ni2O9)2
Alex-ID
agm010342886
Elements
6
Sites
32
Space group
P1 (#1)
Crystal system
triclinic
Volume
444.16
ų
Cell a
3.7598
Å
Cell b
7.9390
Å
Cell c
15.1785
Å
α angle
98.55
°
β angle
97.46
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ca4Sm3Pu(Ni2O9)2
Rb
2.00 · 6.3%
Ca
4.00 · 12.5%
Sm
3.00 · 9.4%
Pu
1.00 · 3.1%
Ni
4.00 · 12.5%
O
18.00 · 56.3%

Energy & Stability

Energy above hull
0.2431
eV/atom
Formation energy
-2.3529
eV/atom
Corrected total energy
-226.1219
eV
Raw total energy
-204.8247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.3847
Total magnetisation
10.9375
μB

Additional Information

Prototype ID

AB2C3D4E4F18_2_spg1

Decomposition

Rb3PuO5 Ca3PuO6 RbO4 CaO Sm2O3 NiO

Computed at

2024-06-01 09:44:07.464407

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: agm010342886).

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 agm010342886
data_agm010342886
_cell_length_a     3.75985
_cell_length_b     7.93905
_cell_length_c     15.17855
_cell_angle_alpha  98.55042
_cell_angle_beta   97.46172
_cell_angle_gamma  89.95828
_cell_volume       444.16439
_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
  Rb1 Rb 0.95970 0.98502 0.97145 1.00000
  Rb2 Rb 0.99622 0.50034 0.03033 1.00000
  Ca1 Ca 0.54946 0.24032 0.15274 1.00000
  Ca2 Ca 0.55390 0.83344 0.16676 1.00000
  Ca3 Ca 0.39970 0.65585 0.85299 1.00000
  Ca4 Ca 0.38999 0.23612 0.83443 1.00000
  Sm1 Sm 0.66303 0.86959 0.40500 1.00000
  Sm2 Sm 0.66549 0.35733 0.40796 1.00000
  Sm3 Sm 0.26001 0.13930 0.58965 1.00000
  Pu1 Pu 0.25934 0.65227 0.58566 1.00000
  Ni1 Ni 0.08849 0.57082 0.27169 1.00000
  Ni2 Ni 0.10308 0.08087 0.27990 1.00000
  Ni3 Ni 0.82889 0.42168 0.71733 1.00000
  Ni4 Ni 0.83994 0.91640 0.73960 1.00000
  O1 O 0.60818 0.59221 0.33038 1.00000
  O2 O 0.61782 0.08486 0.30753 1.00000
  O3 O 0.11272 0.33089 0.30870 1.00000
  O4 O 0.10291 0.82954 0.27657 1.00000
  O5 O 0.31723 0.42030 0.69495 1.00000
  O6 O 0.29748 0.88333 0.65629 1.00000
  O7 O 0.81212 0.65552 0.68473 1.00000
  O8 O 0.82818 0.16382 0.71547 1.00000
  O9 O 0.48049 0.74463 0.00948 1.00000
  O10 O 0.47226 0.24733 0.99378 1.00000
  O11 O 0.60656 0.53810 0.18114 1.00000
  O12 O 0.04362 0.06270 0.14886 1.00000
  O13 O 0.89803 0.47485 0.84937 1.00000
  O14 O 0.38277 0.93446 0.82113 1.00000
  O15 O 0.71986 0.64420 0.51103 1.00000
  O16 O 0.71535 0.14656 0.50479 1.00000
  O17 O 0.22030 0.41789 0.51258 1.00000
  O18 O 0.20689 0.86943 0.48771 1.00000
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