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NaPu2Br8

Alexandria ALEX

Alex-ID: agm005896028 · Space group: C2/m (#12)

Basic Information

Formula
NaPu2Br8
Alex-ID
agm005896028
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.58
ų
Cell a
5.8039
Å
Cell b
7.9024
Å
Cell c
7.9024
Å
α angle
111.02
°
β angle
96.46
°
γ angle
96.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPu2Br8
Na
1.00 · 9.1%
Pu
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-1.3413
eV/atom
Corrected total energy
-58.1206
eV
Raw total energy
-58.1206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.5995
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

PuBr4 Na2PuBr6 PuBr3

Computed at

2023-09-27 11:02:41

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: agm005896028).

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 agm005896028
data_agm005896028
_cell_length_a     5.80392
_cell_length_b     7.90238
_cell_length_c     7.90238
_cell_angle_alpha  111.01741
_cell_angle_beta   96.46071
_cell_angle_gamma  96.46071
_cell_volume       331.58181
_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
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 1.00000 0.31836 0.68164 1.00000
  Pu2 Pu 0.00000 0.68164 0.31836 1.00000
  Br1 Br 0.90743 0.93771 0.66965 1.00000
  Br2 Br 0.90743 0.66965 0.93771 1.00000
  Br3 Br 0.28715 0.60810 0.60810 1.00000
  Br4 Br 0.50000 0.75650 0.24350 1.00000
  Br5 Br 0.50000 0.24350 0.75650 1.00000
  Br6 Br 0.71285 0.39190 0.39190 1.00000
  Br7 Br 0.09257 0.33035 0.06229 1.00000
  Br8 Br 0.09257 0.06229 0.33035 1.00000
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