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Ce7Sn(BiN)2

Alexandria ALEX

Alex-ID: agm035643173 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce7Sn(BiN)2
Alex-ID
agm035643173
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
311.70
ų
Cell a
13.6093
Å
Cell b
13.6093
Å
Cell c
13.6093
Å
α angle
159.41
°
β angle
159.41
°
γ angle
29.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7Sn(BiN)2
Ce
7.00 · 58.3%
Sn
1.00 · 8.3%
Bi
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.9915
eV/atom
Corrected total energy
-81.1053
eV
Raw total energy
-81.1053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
28.3897
Total magnetisation
5.7448
μB

Additional Information

Prototype ID

AB2C2D7_257_spg12

Decomposition

Ce3BiN Ce3SnN CeBi

Computed at

2024-12-10 03:21:48

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: agm035643173).

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 agm035643173
data_agm035643173
_cell_length_a     13.60931
_cell_length_b     13.60931
_cell_length_c     13.60931
_cell_angle_alpha  159.40569
_cell_angle_beta   159.40569
_cell_angle_gamma  29.28599
_cell_volume       311.69972
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.68980 0.68980 0.00000 1.00000
  Ce3 Ce 0.31020 0.31020 0.00000 1.00000
  Ce4 Ce 0.58901 0.08901 0.50000 1.00000
  Ce5 Ce 0.08901 0.58901 0.50000 1.00000
  Ce6 Ce 0.91099 0.41099 0.50000 1.00000
  Ce7 Ce 0.41099 0.91099 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.18270 0.18270 0.00000 1.00000
  Bi2 Bi 0.81730 0.81730 0.00000 1.00000
  N1 N 0.40282 0.40282 0.00000 1.00000
  N2 N 0.59718 0.59718 0.00000 1.00000
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