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Hf2Cr3SiN6

Alexandria ALEX

Alex-ID: agm043597299 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Cr3SiN6
Alex-ID
agm043597299
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.00
ų
Cell a
5.3284
Å
Cell b
5.3284
Å
Cell c
5.0761
Å
α angle
79.81
°
β angle
79.81
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Cr3SiN6
Hf
2.00 · 16.7%
Cr
3.00 · 25.0%
Si
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2615
eV/atom
Formation energy
-0.9810
eV/atom
Corrected total energy
-113.6864
eV
Raw total energy
-113.6864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
3.6752
Total magnetisation
6.7021
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Hf5N6 Cr2N CrN Si3N4

Computed at

2024-08-14 21:14:01.412593

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: agm043597299).

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 agm043597299
data_agm043597299
_cell_length_a     5.32842
_cell_length_b     5.32842
_cell_length_c     5.07611
_cell_angle_alpha  79.81022
_cell_angle_beta   79.81022
_cell_angle_gamma  119.81484
_cell_volume       117.00275
_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 0.66739 0.33261 0.50000 1.00000
  Hf2 Hf 0.33261 0.66739 0.50000 1.00000
  Cr1 Cr 0.83311 0.16689 0.00000 1.00000
  Cr2 Cr 0.16689 0.83311 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  N1 N 0.61792 0.91775 0.74749 1.00000
  N2 N 0.78976 0.78976 0.25660 1.00000
  N3 N 0.38208 0.08225 0.25251 1.00000
  N4 N 0.91775 0.61792 0.74749 1.00000
  N5 N 0.21024 0.21024 0.74340 1.00000
  N6 N 0.08225 0.38208 0.25251 1.00000
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