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Cr3Fe(RhN3)2

Alexandria ALEX

Alex-ID: agm040443034 · Space group: C2/m (#12)

Basic Information

Formula
Cr3Fe(RhN3)2
Alex-ID
agm040443034
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.92
ų
Cell a
5.2588
Å
Cell b
5.2588
Å
Cell c
5.1269
Å
α angle
80.46
°
β angle
80.46
°
γ angle
120.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Fe(RhN3)2
Cr
3.00 · 25.0%
Fe
1.00 · 8.3%
Rh
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.4504
eV/atom
Formation energy
-0.0077
eV/atom
Corrected total energy
-99.8433
eV
Raw total energy
-99.8433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.9643
Total magnetisation
12.4747
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CrN2 FeN CrN Rh

Computed at

2024-08-08 02:33:00.372650

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: agm040443034).

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 agm040443034
data_agm040443034
_cell_length_a     5.25877
_cell_length_b     5.25877
_cell_length_c     5.12690
_cell_angle_alpha  80.46308
_cell_angle_beta   80.46308
_cell_angle_gamma  120.66547
_cell_volume       114.92001
_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 0.82468 0.17532 0.50000 1.00000
  Cr2 Cr 0.17532 0.82468 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66648 0.33352 0.00000 1.00000
  Rh2 Rh 0.33352 0.66648 0.00000 1.00000
  N1 N 0.57468 0.90814 0.27032 1.00000
  N2 N 0.75024 0.75024 0.74353 1.00000
  N3 N 0.42532 0.09186 0.72968 1.00000
  N4 N 0.90814 0.57468 0.27032 1.00000
  N5 N 0.24976 0.24976 0.25647 1.00000
  N6 N 0.09186 0.42532 0.72968 1.00000
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