CrFeN2
Alexandria ALEXAlex-ID: agm006227250 · Space group: Pbca (#61)
Basic Information
Formula
CrFeN2
Alex-ID
agm006227250
Elements
3
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
594.54
ų
Cell a
4.6502
Å
Cell b
9.7012
Å
Cell c
13.1791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CrFeN2
Cr
16.00 · 25.0%
Fe
16.00 · 25.0%
N
32.00 · 50.0%
Energy & Stability
Energy above hull
0.2676
eV/atom
Formation energy
-0.2462
eV/atom
Corrected total energy
-559.6139
eV
Raw total energy
-559.6139
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
50.2667
Total magnetisation
0.1466
μB
Additional Information
Prototype ID
ABC2_6973_spg61
Decomposition
FeN CrN
Computed at
2024-11-01 13:54:39
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: agm006227250).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006227250
data_agm006227250
_cell_length_a 4.65018
_cell_length_b 9.70124
_cell_length_c 13.17907
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 594.54114
_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 0.24761 0.01734 0.46816 1.00000
Cr2 Cr 0.74761 0.48266 0.53184 1.00000
Cr3 Cr 0.75239 0.51734 0.03184 1.00000
Cr4 Cr 0.25239 0.98266 0.96816 1.00000
Cr5 Cr 0.75239 0.98266 0.53184 1.00000
Cr6 Cr 0.25239 0.51734 0.46816 1.00000
Cr7 Cr 0.24761 0.48266 0.96816 1.00000
Cr8 Cr 0.74761 0.01734 0.03184 1.00000
Cr9 Cr 0.22293 0.35179 0.31637 1.00000
Cr10 Cr 0.72293 0.14821 0.68363 1.00000
Cr11 Cr 0.77707 0.85179 0.18363 1.00000
Cr12 Cr 0.27707 0.64821 0.81637 1.00000
Cr13 Cr 0.77707 0.64821 0.68363 1.00000
Cr14 Cr 0.27707 0.85179 0.31637 1.00000
Cr15 Cr 0.22293 0.14821 0.81637 1.00000
Cr16 Cr 0.72293 0.35179 0.18363 1.00000
Fe1 Fe 0.83654 0.04982 0.30360 1.00000
Fe2 Fe 0.33654 0.45018 0.69640 1.00000
Fe3 Fe 0.16346 0.54982 0.19640 1.00000
Fe4 Fe 0.66346 0.95018 0.80360 1.00000
Fe5 Fe 0.16346 0.95018 0.69640 1.00000
Fe6 Fe 0.66346 0.54982 0.30360 1.00000
Fe7 Fe 0.83654 0.45018 0.80360 1.00000
Fe8 Fe 0.33654 0.04982 0.19640 1.00000
Fe9 Fe 0.78775 0.25400 0.42641 1.00000
Fe10 Fe 0.28775 0.24600 0.57359 1.00000
Fe11 Fe 0.21225 0.75400 0.07359 1.00000
Fe12 Fe 0.71225 0.74600 0.92641 1.00000
Fe13 Fe 0.21225 0.74600 0.57359 1.00000
Fe14 Fe 0.71225 0.75400 0.42641 1.00000
Fe15 Fe 0.78775 0.24600 0.92641 1.00000
Fe16 Fe 0.28775 0.25400 0.07359 1.00000
N1 N 0.05576 0.35388 0.49210 1.00000
N2 N 0.55576 0.14612 0.50790 1.00000
N3 N 0.94424 0.85388 0.00790 1.00000
N4 N 0.44424 0.64612 0.99210 1.00000
N5 N 0.94424 0.64612 0.50790 1.00000
N6 N 0.44424 0.85388 0.49210 1.00000
N7 N 0.05576 0.14612 0.99210 1.00000
N8 N 0.55576 0.35388 0.00790 1.00000
N9 N 0.56310 0.41223 0.39957 1.00000
N10 N 0.06310 0.08777 0.60043 1.00000
N11 N 0.43690 0.91223 0.10043 1.00000
N12 N 0.93690 0.58777 0.89957 1.00000
N13 N 0.43690 0.58777 0.60043 1.00000
N14 N 0.93690 0.91223 0.39957 1.00000
N15 N 0.56310 0.08777 0.89957 1.00000
N16 N 0.06310 0.41223 0.10043 1.00000
N17 N 0.90481 0.24333 0.29530 1.00000
N18 N 0.40481 0.25667 0.70470 1.00000
N19 N 0.09519 0.74333 0.20470 1.00000
N20 N 0.59519 0.75667 0.79530 1.00000
N21 N 0.09519 0.75667 0.70470 1.00000
N22 N 0.59519 0.74333 0.29530 1.00000
N23 N 0.90481 0.25667 0.79530 1.00000
N24 N 0.40481 0.24333 0.20470 1.00000
N25 N 0.56235 0.52557 0.16805 1.00000
N26 N 0.06235 0.97443 0.83195 1.00000
N27 N 0.43765 0.02557 0.33195 1.00000
N28 N 0.93765 0.47443 0.66805 1.00000
N29 N 0.43765 0.47443 0.83195 1.00000
N30 N 0.93765 0.02557 0.16805 1.00000
N31 N 0.56235 0.97443 0.66805 1.00000
N32 N 0.06235 0.52557 0.33195 1.00000
