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HfCrN2

Alexandria ALEX

Alex-ID: agm002292309 · Space group: I4_1/amd (#141)

Basic Information

Formula
HfCrN2
Alex-ID
agm002292309
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
84.30
ų
Cell a
4.4166
Å
Cell b
4.4169
Å
Cell c
5.3310
Å
α angle
114.45
°
β angle
114.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCrN2
Cr
2.00 · 25.0%
Hf
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.3077
eV/atom
Corrected total energy
-81.4251
eV
Raw total energy
-81.4251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
1.7092
Total magnetisation
5.2315
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Hf5N6 Cr2N CrN

Computed at

2019-01-01 04:03:47

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: agm002292309).

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 agm002292309
data_agm002292309
_cell_length_a     4.41661
_cell_length_b     4.41694
_cell_length_c     5.33104
_cell_angle_alpha  114.45097
_cell_angle_beta   114.47092
_cell_angle_gamma  90.00046
_cell_volume       84.30120
_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 0.50002 0.49997 0.00004 1.00000
  Cr2 Cr 0.24997 0.75002 0.49994 1.00000
  Hf1 Hf 0.99999 0.99990 0.99997 1.00000
  Hf2 Hf 0.75001 0.25009 0.50001 1.00000
  N1 N 0.25525 0.25534 0.51048 1.00000
  N2 N 0.74474 0.74478 0.48949 1.00000
  N3 N 0.49474 0.99465 0.98949 1.00000
  N4 N 0.00525 0.50521 0.01049 1.00000
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