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NaPuBr2Cl

Alexandria ALEX

Alex-ID: agm005014682 · Space group: Cmcm (#63)

Basic Information

Formula
NaPuBr2Cl
Alex-ID
agm005014682
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
295.68
ų
Cell a
4.1129
Å
Cell b
7.2762
Å
Cell c
10.3003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPuBr2Cl
Na
2.00 · 20.0%
Pu
2.00 · 20.0%
Br
4.00 · 40.0%
Cl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-1.6432
eV/atom
Corrected total energy
-56.9333
eV
Raw total energy
-56.9333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
31.1568
Total magnetisation
12.0005
μB

Additional Information

Prototype ID

ABCD2_1847_spg63

Decomposition

Pu3Br3Cl4 Na4Pu2Br9 Na4Pu2Cl9 Pu

Computed at

2022-08-04 12:32:29.719457

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: agm005014682).

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 agm005014682
data_agm005014682
_cell_length_a     4.11287
_cell_length_b     7.27625
_cell_length_c     10.30030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41684
_cell_volume       295.68250
_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 0.26653 0.53305 0.75000 1.00000
  Na2 Na 0.73347 0.46695 0.25000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.64508 0.29016 0.56953 1.00000
  Br2 Br 0.35492 0.70984 0.43047 1.00000
  Br3 Br 0.35492 0.70984 0.06953 1.00000
  Br4 Br 0.64508 0.29016 0.93047 1.00000
  Cl1 Cl 0.90978 0.81957 0.75000 1.00000
  Cl2 Cl 0.09022 0.18043 0.25000 1.00000
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