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Ce6NpBi10

Alexandria ALEX

Alex-ID: agm006097697 · Space group: P-31m (#162)

Basic Information

Formula
Ce6NpBi10
Alex-ID
agm006097697
Elements
3
Sites
17
Space group
P-31m (#162)
Crystal system
trigonal
Volume
525.64
ų
Cell a
6.4659
Å
Cell b
9.6886
Å
Cell c
9.6886
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6NpBi10
Ce
6.00 · 35.3%
Np
1.00 · 5.9%
Bi
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.5682
eV/atom
Corrected total energy
-97.0138
eV
Raw total energy
-97.0138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.6584
Total magnetisation
5.8199
μB

Additional Information

Prototype ID

AB6C10_1_spg162

Decomposition

CeBi2 Np2Bi CeBi

Computed at

2023-08-07 11:52:17.729366

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: agm006097697).

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 agm006097697
data_agm006097697
_cell_length_a     6.46591
_cell_length_b     9.68863
_cell_length_c     9.68863
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       525.63579
_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
  Ce1 Ce 0.74838 0.38409 0.38409 1.00000
  Ce2 Ce 0.74838 1.00000 0.61591 1.00000
  Ce3 Ce 0.74838 0.61591 1.00000 1.00000
  Ce4 Ce 0.25162 0.61591 0.61591 1.00000
  Ce5 Ce 0.25162 0.00000 0.38409 1.00000
  Ce6 Ce 0.25162 0.38409 0.00000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.76319 0.73240 0.73240 1.00000
  Bi2 Bi 0.76319 1.00000 0.26760 1.00000
  Bi3 Bi 0.76319 0.26760 1.00000 1.00000
  Bi4 Bi 0.23681 0.26760 0.26760 1.00000
  Bi5 Bi 0.23681 0.00000 0.73240 1.00000
  Bi6 Bi 0.23681 0.73240 0.00000 1.00000
  Bi7 Bi 0.50000 0.33333 0.66667 1.00000
  Bi8 Bi 0.50000 0.66667 0.33333 1.00000
  Bi9 Bi 0.00000 0.66667 0.33333 1.00000
  Bi10 Bi 0.00000 0.33333 0.66667 1.00000
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