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Hf3Cr(RhN3)2

Alexandria ALEX

Alex-ID: agm050187250 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Cr(RhN3)2
Alex-ID
agm050187250
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.07
ų
Cell a
5.6918
Å
Cell b
5.6918
Å
Cell c
5.0617
Å
α angle
80.66
°
β angle
80.66
°
γ angle
121.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Cr(RhN3)2
Hf
3.00 · 25.0%
Cr
1.00 · 8.3%
Rh
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3146
eV/atom
Formation energy
-0.9283
eV/atom
Corrected total energy
-113.0406
eV
Raw total energy
-113.0406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.9902
Total magnetisation
2.8194
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

CrN2 Hf3N4 Rh

Computed at

2024-10-15 12:12:20.395939

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: agm050187250).

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 agm050187250
data_agm050187250
_cell_length_a     5.69179
_cell_length_b     5.69179
_cell_length_c     5.06167
_cell_angle_alpha  80.65697
_cell_angle_beta   80.65697
_cell_angle_gamma  121.38361
_cell_volume       132.06672
_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
  Hf1 Hf 0.82853 0.17147 0.00000 1.00000
  Hf2 Hf 0.17147 0.82853 0.00000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.65846 0.34154 0.50000 1.00000
  Rh2 Rh 0.34154 0.65846 0.50000 1.00000
  N1 N 0.59390 0.90635 0.75412 1.00000
  N2 N 0.78042 0.78042 0.23577 1.00000
  N3 N 0.40610 0.09365 0.24588 1.00000
  N4 N 0.90635 0.59390 0.75412 1.00000
  N5 N 0.21958 0.21958 0.76423 1.00000
  N6 N 0.09365 0.40610 0.24588 1.00000
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