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NdPu4Bi7

Alexandria ALEX

Alex-ID: agm065436618 · Space group: P-1 (#2)

Basic Information

Formula
NdPu4Bi7
Alex-ID
agm065436618
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.56
ų
Cell a
6.5044
Å
Cell b
6.4498
Å
Cell c
9.4509
Å
α angle
80.40
°
β angle
68.64
°
γ angle
92.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu4Bi7
Nd
1.00 · 8.3%
Pu
4.00 · 33.3%
Bi
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
-0.3204
eV/atom
Corrected total energy
-93.1110
eV
Raw total energy
-93.1110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
48.8067
Total magnetisation
-0.0892
μB

Additional Information

Prototype ID

AB4C7_307_spg2

Decomposition

PuBi PuBi2 NdBi

Computed at

2024-09-30 20:09:12.506203

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: agm065436618).

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 agm065436618
data_agm065436618
_cell_length_a     6.50443
_cell_length_b     6.44981
_cell_length_c     9.45089
_cell_angle_alpha  80.40337
_cell_angle_beta   68.64474
_cell_angle_gamma  92.72670
_cell_volume       361.55685
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.43817 0.66094 0.32827 1.00000
  Pu2 Pu 0.56183 0.33906 0.67173 1.00000
  Pu3 Pu 0.77750 0.83404 0.68065 1.00000
  Pu4 Pu 0.22250 0.16596 0.31935 1.00000
  Bi1 Bi 0.74149 0.48678 0.00046 1.00000
  Bi2 Bi 0.25851 0.51322 0.99954 1.00000
  Bi3 Bi 0.07285 0.32459 0.65042 1.00000
  Bi4 Bi 0.92715 0.67541 0.34958 1.00000
  Bi5 Bi 0.29370 0.84417 0.65083 1.00000
  Bi6 Bi 0.50000 0.00000 0.00000 1.00000
  Bi7 Bi 0.70630 0.15583 0.34917 1.00000
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