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Np4Bi8Ru

Alexandria ALEX

Alex-ID: agm097584574 · Space group: P1 (#1)

Basic Information

Formula
Np4Bi8Ru
Alex-ID
agm097584574
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
376.34
ų
Cell a
4.5540
Å
Cell b
10.2726
Å
Cell c
9.5054
Å
α angle
59.52
°
β angle
89.80
°
γ angle
99.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Bi8Ru
Np
4.00 · 30.8%
Bi
8.00 · 61.5%
Ru
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-91.1944
eV
Raw total energy
-91.1944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
40.4753
Total magnetisation
1.0739
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

Np2Bi Bi NpRu3

Computed at

2025-06-22 16:12:32

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: agm097584574).

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 agm097584574
data_agm097584574
_cell_length_a     4.55396
_cell_length_b     10.27257
_cell_length_c     9.50543
_cell_angle_alpha  59.52298
_cell_angle_beta   89.80467
_cell_angle_gamma  99.26181
_cell_volume       376.34167
_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
  Np1 Np 0.99799 0.14494 0.89782 1.00000
  Np2 Np 0.07255 0.44707 0.03441 1.00000
  Np3 Np 0.07913 0.43330 0.54898 1.00000
  Np4 Np 0.92514 0.06750 0.44766 1.00000
  Bi1 Bi 0.46278 0.10841 0.17559 1.00000
  Bi2 Bi 0.12325 0.71892 0.14674 1.00000
  Bi3 Bi 0.20108 0.75539 0.62809 1.00000
  Bi4 Bi 0.46961 0.11070 0.67496 1.00000
  Bi5 Bi 0.68763 0.73509 0.40086 1.00000
  Bi6 Bi 0.54325 0.38907 0.30956 1.00000
  Bi7 Bi 0.57753 0.41963 0.80746 1.00000
  Bi8 Bi 0.68498 0.75018 0.87745 1.00000
  Ru1 Ru 0.67508 0.91980 0.05043 1.00000
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