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Ce2NpBi5

Alexandria ALEX

Alex-ID: agm006007482 · Space group: Pbam (#55)

Basic Information

Formula
Ce2NpBi5
Alex-ID
agm006007482
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
491.16
ų
Cell a
4.7520
Å
Cell b
6.9097
Å
Cell c
14.9585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NpBi5
Ce
4.00 · 25.0%
Np
2.00 · 12.5%
Bi
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.3493
eV/atom
Corrected total energy
-94.0151
eV
Raw total energy
-94.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
42.1466
Total magnetisation
13.1176
μB

Additional Information

Prototype ID

AB2C5_1025_spg55

Decomposition

CeBi3 CeBi2 Np2Bi

Computed at

2023-08-22 13:41:44

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: agm006007482).

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 agm006007482
data_agm006007482
_cell_length_a     4.75201
_cell_length_b     6.90967
_cell_length_c     14.95848
_cell_angle_alpha  90.00102
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99917
_cell_volume       491.15809
_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 0.49991 0.69168 0.14872 1.00000
  Ce2 Ce 0.50001 0.30832 0.85128 1.00000
  Ce3 Ce 0.50002 0.80831 0.64869 1.00000
  Ce4 Ce 0.49992 0.19168 0.35131 1.00000
  Np1 Np 0.00005 0.50010 0.49999 1.00000
  Np2 Np 0.00002 0.00010 0.00001 1.00000
  Bi1 Bi 0.00001 0.00003 0.50000 1.00000
  Bi2 Bi 0.00003 0.50003 0.00000 1.00000
  Bi3 Bi 0.99994 0.97217 0.22867 1.00000
  Bi4 Bi 0.00005 0.02775 0.77133 1.00000
  Bi5 Bi 0.00005 0.52777 0.72864 1.00000
  Bi6 Bi 0.99994 0.47215 0.27136 1.00000
  Bi7 Bi 0.50001 0.71820 0.39414 1.00000
  Bi8 Bi 0.50003 0.28175 0.60583 1.00000
  Bi9 Bi 0.50002 0.78174 0.89415 1.00000
  Bi10 Bi 0.50000 0.21821 0.10588 1.00000
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