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KBa2Pu2O7

Alexandria ALEX

Alex-ID: agm036787697 · Space group: I4/mmm (#139)

Basic Information

Formula
KBa2Pu2O7
Alex-ID
agm036787697
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
212.22
ų
Cell a
11.5161
Å
Cell b
11.5161
Å
Cell c
11.5161
Å
α angle
158.11
°
β angle
158.11
°
γ angle
31.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2Pu2O7
K
1.00 · 8.3%
Ba
2.00 · 16.7%
Pu
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-3.1837
eV/atom
Corrected total energy
-106.5229
eV
Raw total energy
-101.6069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4387
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C2D7_201_spg12

Decomposition

KBaPuO4 BaPuO3

Computed at

2024-12-09 07:46:56

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: agm036787697).

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 agm036787697
data_agm036787697
_cell_length_a     11.51608
_cell_length_b     11.51608
_cell_length_c     11.51608
_cell_angle_alpha  158.10546
_cell_angle_beta   158.10546
_cell_angle_gamma  31.15801
_cell_volume       212.22320
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.18557 0.18557 0.00000 1.00000
  Ba2 Ba 0.81443 0.81443 0.00000 1.00000
  Pu1 Pu 0.40319 0.40319 0.00000 1.00000
  Pu2 Pu 0.59681 0.59681 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.69468 0.69468 0.00000 1.00000
  O3 O 0.30532 0.30532 0.00000 1.00000
  O4 O 0.60259 0.10259 0.50000 1.00000
  O5 O 0.10259 0.60259 0.50000 1.00000
  O6 O 0.89741 0.39741 0.50000 1.00000
  O7 O 0.39741 0.89741 0.50000 1.00000
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