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Ce2CrFeN5

Alexandria ALEX

Alex-ID: agm005164231 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2CrFeN5
Alex-ID
agm005164231
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
208.35
ų
Cell a
3.3072
Å
Cell b
6.9476
Å
Cell c
9.3360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CrFeN5
Ce
4.00 · 22.2%
Cr
2.00 · 11.1%
Fe
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-1.0668
eV/atom
Corrected total energy
-158.6346
eV
Raw total energy
-158.6346
eV

Electronic Structure

Indirect band gap
0.0980
eV
Direct band gap
0.1893
eV
DOS at Fermi level
4.4216
Total magnetisation
1.9147
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ce3(CrN3)2 Ce3CrN6 FeN

Computed at

2023-01-16 17:16:05.427171

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: agm005164231).

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 agm005164231
data_agm005164231
_cell_length_a     3.30722
_cell_length_b     6.94760
_cell_length_c     9.33599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.76922
_cell_volume       208.35046
_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 0.87341 0.74683 0.80402 1.00000
  Ce2 Ce 0.13233 0.26466 0.68286 1.00000
  Ce3 Ce 0.12659 0.25317 0.30402 1.00000
  Ce4 Ce 0.86767 0.73534 0.18286 1.00000
  Cr1 Cr 0.57217 0.14435 0.96317 1.00000
  Cr2 Cr 0.42783 0.85565 0.46317 1.00000
  Fe1 Fe 0.79413 0.58826 0.50984 1.00000
  Fe2 Fe 0.20587 0.41174 0.00984 1.00000
  N1 N 0.34914 0.69827 0.00217 1.00000
  N2 N 0.69605 0.39209 0.87683 1.00000
  N3 N 0.51153 0.02305 0.79544 1.00000
  N4 N 0.30196 0.60392 0.64608 1.00000
  N5 N 0.95100 0.90199 0.54356 1.00000
  N6 N 0.65086 0.30173 0.50217 1.00000
  N7 N 0.30395 0.60791 0.37683 1.00000
  N8 N 0.48847 0.97695 0.29544 1.00000
  N9 N 0.69804 0.39608 0.14608 1.00000
  N10 N 0.04900 0.09801 0.04356 1.00000
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