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KPuMgBr6

Alexandria ALEX

Alex-ID: agm063671879 · Space group: P312 (#149)

Basic Information

Formula
KPuMgBr6
Alex-ID
agm063671879
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
332.68
ų
Cell a
7.2853
Å
Cell b
7.2853
Å
Cell c
7.2375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPuMgBr6
K
1.00 · 11.1%
Pu
1.00 · 11.1%
Mg
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.5586
eV/atom
Corrected total energy
-41.0933
eV
Raw total energy
-41.0933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3059
Total magnetisation
-5.0000
μB

Additional Information

Prototype ID

ABCD6_612_spg5

Decomposition

K2PuBr5 PuBr3 MgBr2

Computed at

2025-01-18 12:40:59

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: agm063671879).

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 agm063671879
data_agm063671879
_cell_length_a     7.28535
_cell_length_b     7.28535
_cell_length_c     7.23750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       332.67510
_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 0.66667 0.33333 0.00000 1.00000
  Pu1 Pu 0.33333 0.66667 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.02466 0.71012 0.28262 1.00000
  Br2 Br 0.02466 0.31454 0.71738 1.00000
  Br3 Br 0.68546 0.71012 0.71738 1.00000
  Br4 Br 0.28988 0.97534 0.71738 1.00000
  Br5 Br 0.68546 0.97534 0.28262 1.00000
  Br6 Br 0.28988 0.31454 0.28262 1.00000
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