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Ce6FePb2N

Alexandria ALEX

Alex-ID: agm004933546 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce6FePb2N
Alex-ID
agm004933546
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
257.82
ų
Cell a
7.0404
Å
Cell b
7.0403
Å
Cell c
7.2008
Å
α angle
60.72
°
β angle
60.72
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6FePb2N
Ce
6.00 · 60.0%
Fe
1.00 · 10.0%
Pb
2.00 · 20.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.5186
eV/atom
Corrected total energy
-64.6216
eV
Raw total energy
-64.6216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
23.6433
Total magnetisation
3.3826
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ce3PbN Ce3FePb

Computed at

2022-07-29 03:02:06.972189

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: agm004933546).

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 agm004933546
data_agm004933546
_cell_length_a     7.04037
_cell_length_b     7.04031
_cell_length_c     7.20084
_cell_angle_alpha  60.71558
_cell_angle_beta   60.71527
_cell_angle_gamma  89.96417
_cell_volume       257.81520
_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 0.23271 0.23271 0.53463 1.00000
  Ce2 Ce 0.75366 0.75361 0.99996 1.00000
  Ce3 Ce 0.24664 0.75344 0.00000 1.00000
  Ce4 Ce 0.75336 0.24656 0.00000 1.00000
  Ce5 Ce 0.24634 0.24638 0.00004 1.00000
  Ce6 Ce 0.76729 0.76729 0.46537 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.75002 0.24999 0.49998 1.00000
  Pb2 Pb 0.24998 0.75001 0.50001 1.00000
  N1 N 1.00000 1.00000 0.00000 1.00000
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