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ZrSc(NbN2)2

Alexandria ALEX

Alex-ID: agm028094501 · Space group: Imma (#74)

Basic Information

Formula
ZrSc(NbN2)2
Alex-ID
agm028094501
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
181.88
ų
Cell a
6.3580
Å
Cell b
6.3580
Å
Cell c
6.3580
Å
α angle
120.16
°
β angle
119.73
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc(NbN2)2
Zr
2.00 · 12.5%
Sc
2.00 · 12.5%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-1.5939
eV/atom
Corrected total energy
-159.1611
eV
Raw total energy
-159.1611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

ZrScN2 NbN

Computed at

2024-10-22 12:27:33.023207

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: agm028094501).

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 agm028094501
data_agm028094501
_cell_length_a     6.35800
_cell_length_b     6.35800
_cell_length_c     6.35800
_cell_angle_alpha  120.15808
_cell_angle_beta   119.73335
_cell_angle_gamma  90.09445
_cell_volume       181.88403
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.50000 1.00000
  Nb3 Nb 0.00000 0.00000 0.00000 1.00000
  Nb4 Nb 0.50000 0.00000 0.50000 1.00000
  N1 N 0.24909 0.75192 0.49717 1.00000
  N2 N 0.75474 0.75192 0.00283 1.00000
  N3 N 0.24526 0.24808 0.99717 1.00000
  N4 N 0.75091 0.24808 0.50283 1.00000
  N5 N 0.75225 0.24946 0.99722 1.00000
  N6 N 0.75225 0.75503 0.50278 1.00000
  N7 N 0.24775 0.24497 0.49722 1.00000
  N8 N 0.24775 0.75054 0.00278 1.00000
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