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Ce5GeBi2N

Alexandria ALEX

Alex-ID: agm005173073 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ce5GeBi2N
Alex-ID
agm005173073
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
253.72
ų
Cell a
4.6726
Å
Cell b
4.6726
Å
Cell c
11.6208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5GeBi2N
Ce
5.00 · 55.6%
Ge
1.00 · 11.1%
Bi
2.00 · 22.2%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1236
eV/atom
Formation energy
-0.8200
eV/atom
Corrected total energy
-57.3807
eV
Raw total energy
-57.3807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.8732
Total magnetisation
3.8585
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

Ce2Ge Ce5GeBi3 CeN

Computed at

2023-01-17 03:34:45.526648

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: agm005173073).

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 agm005173073
data_agm005173073
_cell_length_a     4.67259
_cell_length_b     4.67259
_cell_length_c     11.62080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.71768
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.74632 1.00000
  Ce4 Ce 0.00000 0.00000 0.25368 1.00000
  Ce5 Ce 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.28702 1.00000
  Bi2 Bi 0.50000 0.50000 0.71298 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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