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HEAS Data Platform · Materials Science Database

K5Pu3Cl12

Alexandria ALEX

Alex-ID: agm001258024 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
K5Pu3Cl12
Alex-ID
agm001258024
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,627.08
ų
Cell a
15.0556
Å
Cell b
15.0556
Å
Cell c
15.0556
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Pu3Cl12
Pu
12.00 · 15.0%
K
20.00 · 25.0%
Cl
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1808
eV/atom
Formation energy
-2.1109
eV/atom
Corrected total energy
-423.0853
eV
Raw total energy
-423.0853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
169.2110
Total magnetisation
68.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

KPu2Cl6 Pu KCl

Computed at

2021-07-02 21:08:17.023633

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: agm001258024).

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 agm001258024
data_agm001258024
_cell_length_a     15.05560
_cell_length_b     15.05560
_cell_length_c     15.05560
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2627.07533
_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
  Pu1 Pu 0.75000 0.37500 0.12500 1.00000
  Pu2 Pu 0.87500 0.75000 0.12500 1.00000
  Pu3 Pu 0.37500 0.75000 0.62500 1.00000
  Pu4 Pu 0.25000 0.12500 0.37500 1.00000
  Pu5 Pu 0.87500 0.12500 0.25000 1.00000
  Pu6 Pu 0.37500 0.62500 0.25000 1.00000
  Pu7 Pu 0.62500 0.37500 0.75000 1.00000
  Pu8 Pu 0.12500 0.87500 0.75000 1.00000
  Pu9 Pu 0.75000 0.87500 0.62500 1.00000
  Pu10 Pu 0.62500 0.25000 0.37500 1.00000
  Pu11 Pu 0.12500 0.25000 0.87500 1.00000
  Pu12 Pu 0.25000 0.62500 0.87500 1.00000
  K1 K 0.12500 0.37500 0.25000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.37500 0.25000 0.12500 1.00000
  K5 K 0.50000 0.00000 0.50000 1.00000
  K6 K 0.50000 0.50000 0.00000 1.00000
  K7 K 0.12500 0.75000 0.37500 1.00000
  K8 K 0.75000 0.12500 0.87500 1.00000
  K9 K 0.75000 0.62500 0.37500 1.00000
  K10 K 0.37500 0.12500 0.75000 1.00000
  K11 K 0.62500 0.87500 0.25000 1.00000
  K12 K 0.50000 0.50000 0.50000 1.00000
  K13 K 0.50000 0.00000 0.00000 1.00000
  K14 K 0.00000 0.00000 0.50000 1.00000
  K15 K 0.25000 0.37500 0.62500 1.00000
  K16 K 0.25000 0.87500 0.12500 1.00000
  K17 K 0.00000 0.50000 0.50000 1.00000
  K18 K 0.87500 0.25000 0.62500 1.00000
  K19 K 0.62500 0.75000 0.87500 1.00000
  K20 K 0.87500 0.62500 0.75000 1.00000
  Cl1 Cl 0.73734 0.13168 0.06579 1.00000
  Cl2 Cl 0.32845 0.56579 0.43411 1.00000
  Cl3 Cl 0.93421 0.36832 0.26266 1.00000
  Cl4 Cl 0.56579 0.23734 0.13168 1.00000
  Cl5 Cl 0.60566 0.73734 0.67155 1.00000
  Cl6 Cl 0.93421 0.56589 0.17155 1.00000
  Cl7 Cl 0.32845 0.76266 0.39434 1.00000
  Cl8 Cl 0.06589 0.89434 0.13168 1.00000
  Cl9 Cl 0.56589 0.93421 0.67155 1.00000
  Cl10 Cl 0.73734 0.60566 0.17155 1.00000
  Cl11 Cl 0.76266 0.43421 0.36832 1.00000
  Cl12 Cl 0.82845 0.93411 0.06579 1.00000
  Cl13 Cl 0.13168 0.73734 0.56579 1.00000
  Cl14 Cl 0.36832 0.43411 0.10566 1.00000
  Cl15 Cl 0.10566 0.93411 0.36832 1.00000
  Cl16 Cl 0.39434 0.13168 0.56589 1.00000
  Cl17 Cl 0.10566 0.17155 0.23734 1.00000
  Cl18 Cl 0.43421 0.67155 0.06589 1.00000
  Cl19 Cl 0.82845 0.89434 0.26266 1.00000
  Cl20 Cl 0.13168 0.39434 0.06589 1.00000
  Cl21 Cl 0.36832 0.93421 0.76266 1.00000
  Cl22 Cl 0.56589 0.63168 0.39434 1.00000
  Cl23 Cl 0.93411 0.82845 0.56579 1.00000
  Cl24 Cl 0.76266 0.32845 0.89434 1.00000
  Cl25 Cl 0.43411 0.36832 0.60566 1.00000
  Cl26 Cl 0.06589 0.17155 0.43421 1.00000
  Cl27 Cl 0.23734 0.67155 0.10566 1.00000
  Cl28 Cl 0.17155 0.10566 0.73734 1.00000
  Cl29 Cl 0.63168 0.06579 0.23734 1.00000
  Cl30 Cl 0.86832 0.60566 0.93411 1.00000
  Cl31 Cl 0.56579 0.32845 0.93411 1.00000
  Cl32 Cl 0.60566 0.86832 0.43411 1.00000
  Cl33 Cl 0.89434 0.82845 0.76266 1.00000
  Cl34 Cl 0.89434 0.06589 0.63168 1.00000
  Cl35 Cl 0.86832 0.26266 0.43421 1.00000
  Cl36 Cl 0.17155 0.06589 0.93421 1.00000
  Cl37 Cl 0.63168 0.56589 0.89434 1.00000
  Cl38 Cl 0.43411 0.06579 0.32845 1.00000
  Cl39 Cl 0.26266 0.39434 0.82845 1.00000
  Cl40 Cl 0.23734 0.56579 0.63168 1.00000
  Cl41 Cl 0.93411 0.10566 0.86832 1.00000
  Cl42 Cl 0.67155 0.23734 0.60566 1.00000
  Cl43 Cl 0.43421 0.76266 0.86832 1.00000
  Cl44 Cl 0.06579 0.43411 0.82845 1.00000
  Cl45 Cl 0.39434 0.26266 0.32845 1.00000
  Cl46 Cl 0.06579 0.63168 0.73734 1.00000
  Cl47 Cl 0.67155 0.43421 0.56589 1.00000
  Cl48 Cl 0.26266 0.86832 0.93421 1.00000
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