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Ce8Fe4N

Alexandria ALEX

Alex-ID: agm097861941 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce8Fe4N
Alex-ID
agm097861941
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
253.17
ų
Cell a
3.6809
Å
Cell b
8.9099
Å
Cell c
8.9099
Å
α angle
60.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8Fe4N
Ce
8.00 · 61.5%
Fe
4.00 · 30.8%
N
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2228
eV/atom
Formation energy
-0.1284
eV/atom
Corrected total energy
-90.9434
eV
Raw total energy
-90.9434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
17.1955
Total magnetisation
1.1800
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

CeFe Ce CeN

Computed at

2025-06-17 17:38:37

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: agm097861941).

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 agm097861941
data_agm097861941
_cell_length_a     3.68091
_cell_length_b     8.90995
_cell_length_c     8.90988
_cell_angle_alpha  60.03945
_cell_angle_beta   89.99741
_cell_angle_gamma  89.99720
_cell_volume       253.16594
_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 0.32807 0.17213 0.17207 1.00000
  Ce2 Ce 0.32789 0.65601 0.17189 1.00000
  Ce3 Ce 0.32374 0.66651 0.66653 1.00000
  Ce4 Ce 0.32788 0.17186 0.65601 1.00000
  Ce5 Ce 0.67211 0.82812 0.34400 1.00000
  Ce6 Ce 0.67627 0.33350 0.33347 1.00000
  Ce7 Ce 0.67212 0.34401 0.82810 1.00000
  Ce8 Ce 0.67195 0.82787 0.82793 1.00000
  Fe1 Fe 0.99991 1.00000 0.00000 1.00000
  Fe2 Fe 0.00010 0.50000 1.00000 1.00000
  Fe3 Fe 0.00000 0.50001 0.50000 1.00000
  Fe4 Fe 0.00002 0.99999 0.50000 1.00000
  N1 N 0.49994 0.00000 0.00000 1.00000
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