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KNdPuBiO6

Alexandria ALEX

Alex-ID: agm011381900 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
KNdPuBiO6
Alex-ID
agm011381900
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
320.45
ų
Cell a
6.2327
Å
Cell b
5.9945
Å
Cell c
10.4514
Å
α angle
55.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNdPuBiO6
K
2.00 · 10.0%
Nd
2.00 · 10.0%
Pu
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-2.7951
eV/atom
Corrected total energy
-163.5758
eV
Raw total energy
-155.1483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
19.7326
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

K2PuO4 Nd6PuO12 KPuO3 Nd3Bi5O12 Bi

Computed at

2024-05-31 21:31:42.063253

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: agm011381900).

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 agm011381900
data_agm011381900
_cell_length_a     6.23274
_cell_length_b     5.99452
_cell_length_c     10.45143
_cell_angle_alpha  55.14838
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       320.44894
_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 0.78015 0.76001 0.24771 1.00000
  K2 K 0.21985 0.76001 0.74771 1.00000
  Nd1 Nd 0.68832 0.22103 0.74872 1.00000
  Nd2 Nd 0.31168 0.22103 0.24872 1.00000
  Pu1 Pu 0.75347 0.99805 0.50005 1.00000
  Pu2 Pu 0.24653 0.99805 0.00005 1.00000
  Bi1 Bi 0.23707 0.49741 0.50048 1.00000
  Bi2 Bi 0.76293 0.49741 0.00048 1.00000
  O1 O 0.22448 0.62114 0.23255 1.00000
  O2 O 0.77552 0.62114 0.73255 1.00000
  O3 O 0.30842 0.31980 0.76151 1.00000
  O4 O 0.69158 0.31980 0.26151 1.00000
  O5 O 0.04997 0.89843 0.43153 1.00000
  O6 O 0.95003 0.89843 0.93153 1.00000
  O7 O 0.49619 0.15864 0.56297 1.00000
  O8 O 0.50381 0.15864 0.06297 1.00000
  O9 O 0.52217 0.79869 0.44694 1.00000
  O10 O 0.47783 0.79869 0.94694 1.00000
  O11 O 0.92821 0.22687 0.56749 1.00000
  O12 O 0.07179 0.22687 0.06749 1.00000
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