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Ce5Bi2N

Alexandria ALEX

Alex-ID: agm003472298 · Space group: Fmmm (#69)

Basic Information

Formula
Ce5Bi2N
Alex-ID
agm003472298
Elements
3
Sites
16
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
430.73
ų
Cell a
5.6087
Å
Cell b
5.5894
Å
Cell c
15.8836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Bi2N
Ce
10.00 · 62.5%
Bi
4.00 · 25.0%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2312
eV/atom
Formation energy
-0.6129
eV/atom
Corrected total energy
-100.5739
eV
Raw total energy
-100.5739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
45.5856
Total magnetisation
9.3877
μB

Additional Information

Prototype ID

AB2C5_483_spg69

Decomposition

Ce2Bi Ce3BiN

Computed at

2022-02-23 06:56:41.084579

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: agm003472298).

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 agm003472298
data_agm003472298
_cell_length_a     5.60875
_cell_length_b     5.58939
_cell_length_c     15.88357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.11461
_cell_volume       430.73133
_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 0.91848 0.83696 0.86175 1.00000
  Ce2 Ce 0.91848 0.83696 0.63825 1.00000
  Ce3 Ce 0.41879 0.83758 0.36176 1.00000
  Ce4 Ce 0.41879 0.83758 0.13824 1.00000
  Ce5 Ce 0.75004 0.50009 0.25000 1.00000
  Ce6 Ce 0.24996 0.49991 0.75000 1.00000
  Ce7 Ce 0.58121 0.16242 0.63824 1.00000
  Ce8 Ce 0.58121 0.16242 0.86176 1.00000
  Ce9 Ce 0.08152 0.16304 0.13825 1.00000
  Ce10 Ce 0.08152 0.16304 0.36175 1.00000
  Bi1 Bi 0.75030 0.50060 0.44627 1.00000
  Bi2 Bi 0.75030 0.50060 0.05373 1.00000
  Bi3 Bi 0.24970 0.49940 0.55373 1.00000
  Bi4 Bi 0.24970 0.49940 0.94627 1.00000
  N1 N 0.74986 0.49972 0.75000 1.00000
  N2 N 0.25014 0.50028 0.25000 1.00000
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