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Zr2ScN2

Alexandria ALEX

Alex-ID: agm005960340 · Space group: Immm (#71)

Basic Information

Formula
Zr2ScN2
Alex-ID
agm005960340
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
73.63
ų
Cell a
3.2948
Å
Cell b
4.5624
Å
Cell c
5.6489
Å
α angle
113.82
°
β angle
106.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2ScN2
Zr
2.00 · 40.0%
Sc
1.00 · 20.0%
N
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-1.5725
eV/atom
Corrected total energy
-47.1950
eV
Raw total energy
-47.1950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_19_spg71

Decomposition

ZrSc5N6 Sc6N5 Zr2N

Computed at

2023-08-04 02:02:07.353740

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: agm005960340).

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 agm005960340
data_agm005960340
_cell_length_a     3.29484
_cell_length_b     4.56241
_cell_length_c     5.64887
_cell_angle_alpha  113.81803
_cell_angle_beta   106.95595
_cell_angle_gamma  90.00001
_cell_volume       73.63093
_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
  Zr1 Zr 0.68098 0.68098 0.36196 1.00000
  Zr2 Zr 0.31902 0.31902 0.63804 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  N1 N 0.33691 0.83691 0.67381 1.00000
  N2 N 0.66309 0.16309 0.32619 1.00000
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