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CeNpBi6

Alexandria ALEX

Alex-ID: agm005778495 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeNpBi6
Alex-ID
agm005778495
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
241.57
ų
Cell a
4.9606
Å
Cell b
4.9606
Å
Cell c
9.8169
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNpBi6
Ce
1.00 · 12.5%
Np
1.00 · 12.5%
Bi
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.2336
eV/atom
Corrected total energy
-44.0289
eV
Raw total energy
-44.0289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3780
Total magnetisation
3.2953
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

CeBi3 Np2Bi Bi

Computed at

2023-07-24 17:17:08.137582

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: agm005778495).

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 agm005778495
data_agm005778495
_cell_length_a     4.96062
_cell_length_b     4.96062
_cell_length_c     9.81688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.57092
_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 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  Bi3 Bi 0.50000 0.00000 0.24642 1.00000
  Bi4 Bi 0.50000 0.00000 0.75358 1.00000
  Bi5 Bi 0.00000 0.50000 0.24642 1.00000
  Bi6 Bi 0.00000 0.50000 0.75358 1.00000
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