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Nd4PuBr8

Alexandria ALEX

Alex-ID: agm097450848 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd4PuBr8
Alex-ID
agm097450848
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
418.12
ų
Cell a
8.2516
Å
Cell b
7.6497
Å
Cell c
7.6493
Å
α angle
120.01
°
β angle
90.02
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4PuBr8
Nd
4.00 · 30.8%
Pu
1.00 · 7.7%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-1.4511
eV/atom
Corrected total energy
-65.6686
eV
Raw total energy
-65.6686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
21.8479
Total magnetisation
5.5249
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

Pu NdBr2

Computed at

2025-06-02 12:04:46

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: agm097450848).

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 agm097450848
data_agm097450848
_cell_length_a     8.25159
_cell_length_b     7.64970
_cell_length_c     7.64931
_cell_angle_alpha  120.00765
_cell_angle_beta   90.01857
_cell_angle_gamma  89.98816
_cell_volume       418.12076
_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
  Nd1 Nd 0.99997 0.00001 0.00004 1.00000
  Nd2 Nd 0.00004 0.99991 0.49993 1.00000
  Nd3 Nd 0.00001 0.50003 0.00005 1.00000
  Nd4 Nd 0.99999 0.50002 0.49995 1.00000
  Pu1 Pu 0.50001 0.00002 0.00002 1.00000
  Br1 Br 0.73949 0.83244 0.66462 1.00000
  Br2 Br 0.73953 0.83228 0.16760 1.00000
  Br3 Br 0.75001 0.33330 0.66651 1.00000
  Br4 Br 0.73947 0.33540 0.16752 1.00000
  Br5 Br 0.26045 0.66467 0.83246 1.00000
  Br6 Br 0.25013 0.66661 0.33343 1.00000
  Br7 Br 0.26039 0.16768 0.83245 1.00000
  Br8 Br 0.26052 0.16763 0.33542 1.00000
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