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CrFe2N3

Alexandria ALEX

Alex-ID: agm005240749 · Space group: Cmc2_1 (#36)

Basic Information

Formula
CrFe2N3
Alex-ID
agm005240749
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
113.87
ų
Cell a
5.2237
Å
Cell b
5.2237
Å
Cell c
4.8888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFe2N3
Cr
2.00 · 16.7%
Fe
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.3338
eV/atom
Corrected total energy
-104.8178
eV
Raw total energy
-104.8178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
6.1290
Total magnetisation
1.8432
μB

Additional Information

Prototype ID

AB2C3_42_spg36

Decomposition

FeN CrN

Computed at

2023-05-05 07:26:39.386292

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: agm005240749).

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 agm005240749
data_agm005240749
_cell_length_a     5.22365
_cell_length_b     5.22365
_cell_length_c     4.88877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.38939
_cell_volume       113.87444
_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
  Cr1 Cr 0.67026 0.67026 0.02624 1.00000
  Cr2 Cr 0.32974 0.32974 0.52624 1.00000
  Fe1 Fe 0.00498 0.38383 0.97625 1.00000
  Fe2 Fe 0.38383 0.00498 0.97625 1.00000
  Fe3 Fe 0.99502 0.61617 0.47625 1.00000
  Fe4 Fe 0.61617 0.99502 0.47625 1.00000
  N1 N 0.99452 0.28895 0.34478 1.00000
  N2 N 0.28895 0.99452 0.34478 1.00000
  N3 N 0.00548 0.71105 0.84478 1.00000
  N4 N 0.71105 0.00548 0.84478 1.00000
  N5 N 0.67125 0.67125 0.40370 1.00000
  N6 N 0.32875 0.32875 0.90370 1.00000
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