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Hf(CrN)5

Alexandria ALEX

Alex-ID: agm022780378 · Space group: C2/m (#12)

Basic Information

Formula
Hf(CrN)5
Alex-ID
agm022780378
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
111.32
ų
Cell a
5.0756
Å
Cell b
5.0756
Å
Cell c
5.9814
Å
α angle
73.12
°
β angle
73.12
°
γ angle
49.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(CrN)5
Hf
1.00 · 9.1%
Cr
5.00 · 45.5%
N
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.7880
eV/atom
Corrected total energy
-106.5008
eV
Raw total energy
-106.5008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
4.9434
Total magnetisation
8.0406
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Hf5N6 Cr2N CrN

Computed at

2024-08-14 15:29:55.515851

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: agm022780378).

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 agm022780378
data_agm022780378
_cell_length_a     5.07563
_cell_length_b     5.07563
_cell_length_c     5.98136
_cell_angle_alpha  73.12401
_cell_angle_beta   73.12401
_cell_angle_gamma  49.68282
_cell_volume       111.31720
_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 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.67140 0.67140 0.16340 1.00000
  Cr2 Cr 0.66571 0.66571 0.67130 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Cr4 Cr 0.33429 0.33429 0.32870 1.00000
  Cr5 Cr 0.32860 0.32860 0.83660 1.00000
  N1 N 0.82733 0.82733 0.32503 1.00000
  N2 N 0.82574 0.82574 0.84590 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
  N4 N 0.17426 0.17426 0.15410 1.00000
  N5 N 0.17267 0.17267 0.67497 1.00000
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