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Hf2ZrScN4

Alexandria ALEX

Alex-ID: agm013243724 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Hf2ZrScN4
Alex-ID
agm013243724
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
188.73
ų
Cell a
6.4374
Å
Cell b
6.4374
Å
Cell c
6.4374
Å
α angle
119.91
°
β angle
120.02
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrScN4
Hf
4.00 · 25.0%
Zr
2.00 · 12.5%
Sc
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-2.0084
eV/atom
Corrected total energy
-165.3272
eV
Raw total energy
-165.3272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

HfScN2 HfZrN2

Computed at

2024-06-27 09:20:55.061680

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: agm013243724).

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 agm013243724
data_agm013243724
_cell_length_a     6.43744
_cell_length_b     6.43744
_cell_length_c     6.43744
_cell_angle_alpha  119.91496
_cell_angle_beta   120.01860
_cell_angle_gamma  90.05758
_cell_volume       188.73050
_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 0.00000 0.00000 1.00000
  Hf4 Hf 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  N1 N 0.74298 0.24642 0.49655 1.00000
  N2 N 0.24987 0.24642 0.00345 1.00000
  N3 N 0.75013 0.75358 0.99655 1.00000
  N4 N 0.25702 0.75358 0.50345 1.00000
  N5 N 0.25139 0.24353 0.49214 1.00000
  N6 N 0.25139 0.75924 0.00786 1.00000
  N7 N 0.74861 0.24076 0.99214 1.00000
  N8 N 0.74861 0.75647 0.50786 1.00000
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