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NaPu4Br10

Alexandria ALEX

Alex-ID: agm005995429 · Space group: I4/m (#87)

Basic Information

Formula
NaPu4Br10
Alex-ID
agm005995429
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
475.17
ų
Cell a
7.2439
Å
Cell b
8.8721
Å
Cell c
8.8721
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPu4Br10
Na
1.00 · 6.7%
Pu
4.00 · 26.7%
Br
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.4756
eV/atom
Corrected total energy
-97.5093
eV
Raw total energy
-97.5093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.8941
Total magnetisation
23.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

NaPu3Br8 PuBr2

Computed at

2023-08-08 08:43:55.611979

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: agm005995429).

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 agm005995429
data_agm005995429
_cell_length_a     7.24393
_cell_length_b     8.87208
_cell_length_c     8.87208
_cell_angle_alpha  80.40618
_cell_angle_beta   65.90548
_cell_angle_gamma  65.90548
_cell_volume       475.16699
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.39796 0.80525 0.39884 1.00000
  Pu2 Pu 0.79680 0.60116 0.80525 1.00000
  Pu3 Pu 0.20320 0.39884 0.19475 1.00000
  Pu4 Pu 0.60204 0.19475 0.60116 1.00000
  Br1 Br 0.25000 0.50000 0.50000 1.00000
  Br2 Br 0.64763 0.30320 0.89648 1.00000
  Br3 Br 0.04917 0.10352 0.30320 1.00000
  Br4 Br 0.45588 0.89648 0.69680 1.00000
  Br5 Br 0.84732 0.69680 0.10352 1.00000
  Br6 Br 0.35237 0.69680 0.10352 1.00000
  Br7 Br 0.75000 0.50000 0.50000 1.00000
  Br8 Br 0.15268 0.30320 0.89648 1.00000
  Br9 Br 0.54412 0.10352 0.30320 1.00000
  Br10 Br 0.95083 0.89648 0.69680 1.00000
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