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Ce2Fe2P2N

Alexandria ALEX

Alex-ID: agm025486252 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Fe2P2N
Alex-ID
agm025486252
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.13
ų
Cell a
5.6836
Å
Cell b
5.6836
Å
Cell c
6.6387
Å
α angle
56.56
°
β angle
123.44
°
γ angle
141.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Fe2P2N
Ce
2.00 · 28.6%
Fe
2.00 · 28.6%
P
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-1.1484
eV/atom
Corrected total energy
-55.6040
eV
Raw total energy
-55.6040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8768
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

CeN Ce(FeP)2

Computed at

2025-05-24 15:33:37

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: agm025486252).

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 agm025486252
data_agm025486252
_cell_length_a     5.68362
_cell_length_b     5.68362
_cell_length_c     6.63872
_cell_angle_alpha  56.55872
_cell_angle_beta   123.44128
_cell_angle_gamma  141.62070
_cell_volume       108.13007
_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 0.55539 0.44461 0.79757 1.00000
  Ce2 Ce 0.44461 0.55539 0.20243 1.00000
  Fe1 Fe 0.19550 0.80450 0.57814 1.00000
  Fe2 Fe 0.80450 0.19550 0.42186 1.00000
  P1 P 0.18571 0.81429 0.22750 1.00000
  P2 P 0.81429 0.18571 0.77250 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
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