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Cr2RhN3

Alexandria ALEX

Alex-ID: agm043718239 · Space group: P-1 (#2)

Basic Information

Formula
Cr2RhN3
Alex-ID
agm043718239
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.05
ų
Cell a
4.9806
Å
Cell b
4.9754
Å
Cell c
5.5161
Å
α angle
71.28
°
β angle
83.68
°
γ angle
65.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2RhN3
Cr
4.00 · 33.3%
Rh
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3166
eV/atom
Formation energy
-0.2102
eV/atom
Corrected total energy
-103.4337
eV
Raw total energy
-103.4337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
6.2226
Total magnetisation
7.7724
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

CrN2 Rh CrN

Computed at

2024-08-08 01:41:46.615595

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: agm043718239).

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 agm043718239
data_agm043718239
_cell_length_a     4.98056
_cell_length_b     4.97538
_cell_length_c     5.51606
_cell_angle_alpha  71.27573
_cell_angle_beta   83.67964
_cell_angle_gamma  65.81179
_cell_volume       118.05252
_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 0.82495 0.34506 0.47090 1.00000
  Cr2 Cr 0.17505 0.65494 0.52910 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.67911 0.67234 0.99949 1.00000
  Rh2 Rh 0.32089 0.32766 0.00051 1.00000
  N1 N 0.18064 0.23942 0.70438 1.00000
  N2 N 0.14732 0.07659 0.29694 1.00000
  N3 N 0.81936 0.76058 0.29562 1.00000
  N4 N 0.52786 0.57067 0.71156 1.00000
  N5 N 0.85268 0.92341 0.70306 1.00000
  N6 N 0.47214 0.42933 0.28844 1.00000
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