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Hf2ScNbN4

Alexandria ALEX

Alex-ID: agm018909438 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Hf2ScNbN4
Alex-ID
agm018909438
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
183.26
ų
Cell a
6.3745
Å
Cell b
6.3745
Å
Cell c
6.3745
Å
α angle
119.91
°
β angle
120.02
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ScNbN4
Hf
4.00 · 25.0%
Sc
2.00 · 12.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.8276
eV/atom
Corrected total energy
-165.4773
eV
Raw total energy
-165.4773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
7.4773
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Hf2ScN3 NbN

Computed at

2024-06-27 09:18:20.427130

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: agm018909438).

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 agm018909438
data_agm018909438
_cell_length_a     6.37448
_cell_length_b     6.37448
_cell_length_c     6.37448
_cell_angle_alpha  119.90702
_cell_angle_beta   120.01732
_cell_angle_gamma  90.06557
_cell_volume       183.26001
_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 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.00000 1.00000
  Hf3 Hf 0.00000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.25658 0.25404 0.00254 1.00000
  N2 N 0.75149 0.25404 0.49746 1.00000
  N3 N 0.24851 0.74596 0.50254 1.00000
  N4 N 0.74342 0.74596 0.99746 1.00000
  N5 N 0.74947 0.74193 0.49246 1.00000
  N6 N 0.74947 0.25702 0.00754 1.00000
  N7 N 0.25053 0.74298 0.99246 1.00000
  N8 N 0.25053 0.25807 0.50754 1.00000
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