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HfSc4N4

Alexandria ALEX

Alex-ID: agm006044892 · Space group: I4/m (#87)

Basic Information

Formula
HfSc4N4
Alex-ID
agm006044892
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
116.64
ų
Cell a
4.5242
Å
Cell b
5.5583
Å
Cell c
5.5593
Å
α angle
80.45
°
β angle
65.97
°
γ angle
65.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSc4N4
Hf
1.00 · 11.1%
Sc
4.00 · 44.4%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.8721
eV/atom
Corrected total energy
-83.9388
eV
Raw total energy
-83.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.8912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

Sc6N5 Hf5Sc HfSc3N4

Computed at

2023-08-11 11:33:15.729594

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: agm006044892).

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 agm006044892
data_agm006044892
_cell_length_a     4.52418
_cell_length_b     5.55825
_cell_length_c     5.55934
_cell_angle_alpha  80.44980
_cell_angle_beta   65.97096
_cell_angle_gamma  65.99183
_cell_volume       116.63707
_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 0.00000 1.00000
  Sc1 Sc 0.60847 0.57933 0.20402 1.00000
  Sc2 Sc 0.39153 0.42067 0.79598 1.00000
  Sc3 Sc 0.18746 0.20414 0.42062 1.00000
  Sc4 Sc 0.81254 0.79586 0.57938 1.00000
  N1 N 0.90277 0.39055 0.80351 1.00000
  N2 N 0.09723 0.60945 0.19649 1.00000
  N3 N 0.29340 0.80360 0.60948 1.00000
  N4 N 0.70660 0.19640 0.39052 1.00000
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