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KCaPu2Br8

Alexandria ALEX

Alex-ID: agm004909045 · Space group: P2/m (#10)

Basic Information

Formula
KCaPu2Br8
Alex-ID
agm004909045
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
447.92
ų
Cell a
7.1657
Å
Cell b
6.8910
Å
Cell c
9.0745
Å
α angle
89.99
°
β angle
90.00
°
γ angle
88.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaPu2Br8
K
1.00 · 8.3%
Ca
1.00 · 8.3%
Pu
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-1.6756
eV/atom
Corrected total energy
-65.2586
eV
Raw total energy
-65.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
29.6044
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

KPu2Br6 CaBr2

Computed at

2023-01-01 22:25:59.862747

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: agm004909045).

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 agm004909045
data_agm004909045
_cell_length_a     7.16571
_cell_length_b     6.89100
_cell_length_c     9.07451
_cell_angle_alpha  89.99302
_cell_angle_beta   89.99897
_cell_angle_gamma  88.40727
_cell_volume       447.91670
_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 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.75264 1.00000
  Pu2 Pu 0.50000 0.50001 0.24736 1.00000
  Br1 Br 0.16673 0.75616 0.22549 1.00000
  Br2 Br 0.66157 0.73454 0.99998 1.00000
  Br3 Br 0.83321 0.24379 0.22544 1.00000
  Br4 Br 0.83327 0.24384 0.77451 1.00000
  Br5 Br 0.33843 0.26546 0.00002 1.00000
  Br6 Br 0.16679 0.75621 0.77456 1.00000
  Br7 Br 0.63430 0.72708 0.49998 1.00000
  Br8 Br 0.36570 0.27292 0.50002 1.00000
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