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Hf4Sc3N8

Alexandria ALEX

Alex-ID: agm005703249 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf4Sc3N8
Alex-ID
agm005703249
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.82
ų
Cell a
6.3789
Å
Cell b
6.3618
Å
Cell c
6.3618
Å
α angle
90.38
°
β angle
119.66
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Sc3N8
Hf
4.00 · 26.7%
Sc
3.00 · 20.0%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-1.9499
eV/atom
Corrected total energy
-151.6765
eV
Raw total energy
-151.6765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

HfSc3N4 Hf3N4

Computed at

2023-06-29 18:21:54.770533

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: agm005703249).

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 agm005703249
data_agm005703249
_cell_length_a     6.37891
_cell_length_b     6.36175
_cell_length_c     6.36175
_cell_angle_alpha  90.37592
_cell_angle_beta   119.66130
_cell_angle_gamma  119.66129
_cell_volume       183.81530
_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 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  N1 N 0.47608 0.23394 0.23394 1.00000
  N2 N 1.00000 0.75969 0.24031 1.00000
  N3 N 0.99454 0.23941 0.23941 1.00000
  N4 N 0.50000 0.75151 0.24849 1.00000
  N5 N 0.50000 0.24849 0.75151 1.00000
  N6 N 0.00546 0.76059 0.76059 1.00000
  N7 N 0.00000 0.24031 0.75969 1.00000
  N8 N 0.52392 0.76606 0.76606 1.00000
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