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Pu(CuBr3)2

Alexandria ALEX

Alex-ID: agm005708577 · Space group: P2_1/c (#14)

Basic Information

Formula
Pu(CuBr3)2
Alex-ID
agm005708577
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
677.89
ų
Cell a
6.6485
Å
Cell b
8.0442
Å
Cell c
12.7687
Å
α angle
90.00
°
β angle
96.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CuBr3)2
Pu
2.00 · 11.1%
Cu
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8673
eV/atom
Corrected total energy
-80.9893
eV
Raw total energy
-80.9893
eV

Electronic Structure

Indirect band gap
0.1980
eV
Direct band gap
0.1991
eV
DOS at Fermi level
14.0377
Total magnetisation
7.9986
μB

Additional Information

Prototype ID

AB2C6_2082_spg14

Decomposition

Pu(CuBr3)2

Computed at

2023-07-12 15:17:46.991237

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: agm005708577).

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 agm005708577
data_agm005708577
_cell_length_a     6.64846
_cell_length_b     8.04423
_cell_length_c     12.76867
_cell_angle_alpha  90.00000
_cell_angle_beta   96.94102
_cell_angle_gamma  90.00002
_cell_volume       677.88530
_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 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.92989 0.63404 0.93508 1.00000
  Cu2 Cu 0.57011 0.13404 0.56492 1.00000
  Cu3 Cu 0.42989 0.86596 0.43508 1.00000
  Cu4 Cu 0.07011 0.36596 0.06492 1.00000
  Br1 Br 0.20723 0.03663 0.32288 1.00000
  Br2 Br 0.26140 0.23696 0.61076 1.00000
  Br3 Br 0.23260 0.24490 0.92863 1.00000
  Br4 Br 0.26740 0.74490 0.57137 1.00000
  Br5 Br 0.23860 0.73696 0.88924 1.00000
  Br6 Br 0.29277 0.53663 0.17712 1.00000
  Br7 Br 0.79277 0.96337 0.67712 1.00000
  Br8 Br 0.73860 0.76304 0.38924 1.00000
  Br9 Br 0.76740 0.75510 0.07137 1.00000
  Br10 Br 0.73260 0.25510 0.42863 1.00000
  Br11 Br 0.76140 0.26304 0.11076 1.00000
  Br12 Br 0.70723 0.46337 0.82288 1.00000
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