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Zr2Cr3FeN6

Alexandria ALEX

Alex-ID: agm024999504 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Cr3FeN6
Alex-ID
agm024999504
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.52
ų
Cell a
6.8446
Å
Cell b
6.8446
Å
Cell c
6.0351
Å
α angle
77.58
°
β angle
77.58
°
γ angle
26.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Cr3FeN6
Zr
2.00 · 16.7%
Cr
3.00 · 25.0%
Fe
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.9266
eV/atom
Corrected total energy
-113.2626
eV
Raw total energy
-113.2626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
7.0458
Total magnetisation
11.3354
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Zr3N4 Fe3N CrN

Computed at

2024-08-14 17:54:07.262673

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: agm024999504).

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 agm024999504
data_agm024999504
_cell_length_a     6.84463
_cell_length_b     6.84463
_cell_length_c     6.03512
_cell_angle_alpha  77.58209
_cell_angle_beta   77.58209
_cell_angle_gamma  26.37786
_cell_volume       122.51561
_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
  Zr1 Zr 0.84211 0.84211 0.81382 1.00000
  Zr2 Zr 0.15789 0.15789 0.18618 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.83561 0.83561 0.33097 1.00000
  Cr3 Cr 0.16439 0.16439 0.66903 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  N1 N 0.33012 0.33012 0.55999 1.00000
  N2 N 0.66308 0.66308 0.91311 1.00000
  N3 N 0.66988 0.66988 0.44001 1.00000
  N4 N 0.99150 0.99150 0.24273 1.00000
  N5 N 0.00850 0.00850 0.75727 1.00000
  N6 N 0.33692 0.33692 0.08689 1.00000
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