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HEAS Data Platform · Materials Science Database

KPuGaO5

Alexandria ALEX

Alex-ID: agm005065403 · Space group: C2/c (#15)

Basic Information

Formula
KPuGaO5
Alex-ID
agm005065403
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
256.68
ų
Cell a
6.0808
Å
Cell b
6.0808
Å
Cell c
8.0119
Å
α angle
105.58
°
β angle
105.58
°
γ angle
105.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPuGaO5
K
2.00 · 12.5%
Pu
2.00 · 12.5%
Ga
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-2.6286
eV/atom
Corrected total energy
-128.5666
eV
Raw total energy
-121.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
8.3871
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

K2Pu2O7 Ga2O3

Computed at

2022-07-13 01:15:06.376530

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: agm005065403).

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 agm005065403
data_agm005065403
_cell_length_a     6.08084
_cell_length_b     6.08084
_cell_length_c     8.01186
_cell_angle_alpha  105.58039
_cell_angle_beta   105.58039
_cell_angle_gamma  105.06322
_cell_volume       256.67751
_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 0.33089 0.66911 0.25000 1.00000
  K2 K 0.66911 0.33089 0.75000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.69076 0.30924 0.25000 1.00000
  Ga2 Ga 0.30924 0.69076 0.75000 1.00000
  O1 O 0.05824 0.94176 0.25000 1.00000
  O2 O 0.94176 0.05824 0.75000 1.00000
  O3 O 0.88883 0.28526 0.10781 1.00000
  O4 O 0.11117 0.71474 0.89219 1.00000
  O5 O 0.71474 0.11117 0.39219 1.00000
  O6 O 0.28526 0.88883 0.60781 1.00000
  O7 O 0.77393 0.63834 0.39637 1.00000
  O8 O 0.22607 0.36166 0.60363 1.00000
  O9 O 0.36166 0.22607 0.10363 1.00000
  O10 O 0.63834 0.77393 0.89637 1.00000
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