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Ce6Bi3N

Alexandria ALEX

Alex-ID: agm003580901 · Space group: P2_1/c (#14)

Basic Information

Formula
Ce6Bi3N
Alex-ID
agm003580901
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
580.36
ų
Cell a
6.3588
Å
Cell b
8.4485
Å
Cell c
10.8031
Å
α angle
90.00
°
β angle
90.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Bi3N
Ce
12.00 · 60.0%
Bi
6.00 · 30.0%
N
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1456
eV/atom
Formation energy
-0.6889
eV/atom
Corrected total energy
-124.1755
eV
Raw total energy
-124.1755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
68.3928
Total magnetisation
11.4298
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Ce2Bi Ce4Bi3 Ce3BiN

Computed at

2022-03-30 11:09:05.002286

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: agm003580901).

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 agm003580901
data_agm003580901
_cell_length_a     6.35883
_cell_length_b     8.44849
_cell_length_c     10.80314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.42819
_cell_angle_gamma  90.00000
_cell_volume       580.35517
_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 0.66947 0.14904 0.96003 1.00000
  Ce2 Ce 0.59523 0.22717 0.54652 1.00000
  Ce3 Ce 0.62269 0.46176 0.28166 1.00000
  Ce4 Ce 0.37731 0.53824 0.71834 1.00000
  Ce5 Ce 0.40477 0.77283 0.45348 1.00000
  Ce6 Ce 0.33053 0.85096 0.03997 1.00000
  Ce7 Ce 0.16947 0.35096 0.46003 1.00000
  Ce8 Ce 0.09523 0.27283 0.04652 1.00000
  Ce9 Ce 0.12269 0.03824 0.78166 1.00000
  Ce10 Ce 0.87731 0.96176 0.21834 1.00000
  Ce11 Ce 0.90477 0.72717 0.95348 1.00000
  Ce12 Ce 0.83053 0.64904 0.53997 1.00000
  Bi1 Bi 0.59204 0.89256 0.74275 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.40796 0.10744 0.25725 1.00000
  Bi4 Bi 0.09204 0.60744 0.24275 1.00000
  Bi5 Bi 0.00000 0.00000 0.50000 1.00000
  Bi6 Bi 0.90796 0.39256 0.75725 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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