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RbBa2Pu2O7

Alexandria ALEX

Alex-ID: agm030492263 · Space group: I4/mmm (#139)

Basic Information

Formula
RbBa2Pu2O7
Alex-ID
agm030492263
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.19
ų
Cell a
11.5329
Å
Cell b
11.5329
Å
Cell c
11.5329
Å
α angle
158.05
°
β angle
158.05
°
γ angle
31.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa2Pu2O7
Rb
1.00 · 8.3%
Ba
2.00 · 16.7%
Pu
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-3.1754
eV/atom
Corrected total energy
-106.2897
eV
Raw total energy
-101.3736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7267
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C2D7_8_spg139

Decomposition

RbBaPuO4 BaPuO3

Computed at

2024-12-04 06:25:00

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: agm030492263).

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 agm030492263
data_agm030492263
_cell_length_a     11.53287
_cell_length_b     11.53287
_cell_length_c     11.53287
_cell_angle_alpha  158.04936
_cell_angle_beta   158.04936
_cell_angle_gamma  31.23889
_cell_volume       214.19084
_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 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.18564 0.18564 0.00000 1.00000
  Ba2 Ba 0.81436 0.81436 0.00000 1.00000
  Pu1 Pu 0.40260 0.40260 0.00000 1.00000
  Pu2 Pu 0.59740 0.59740 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.69469 0.69469 0.00000 1.00000
  O3 O 0.30531 0.30531 0.00000 1.00000
  O4 O 0.60384 0.10384 0.50000 1.00000
  O5 O 0.10384 0.60384 0.50000 1.00000
  O6 O 0.89616 0.39616 0.50000 1.00000
  O7 O 0.39616 0.89616 0.50000 1.00000
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