Navigation

HEAS Data Platform · Materials Science Database

Zr6SbN

Alexandria ALEX

Alex-ID: agm003768614 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Zr6SbN
Alex-ID
agm003768614
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
165.32
ų
Cell a
7.1480
Å
Cell b
5.6032
Å
Cell c
8.6305
Å
α angle
39.62
°
β angle
52.89
°
γ angle
50.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6SbN
Zr
6.00 · 75.0%
Sb
1.00 · 12.5%
N
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.6659
eV/atom
Corrected total energy
-68.6911
eV
Raw total energy
-68.6911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
6.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_198_spg166

Decomposition

Zr3Sb Zr2N Zr

Computed at

2022-04-20 05:50:03.911926

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: agm003768614).

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 agm003768614
data_agm003768614
_cell_length_a     7.14801
_cell_length_b     5.60319
_cell_length_c     8.63053
_cell_angle_alpha  39.62179
_cell_angle_beta   52.89229
_cell_angle_gamma  50.38322
_cell_volume       165.32441
_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 0.90373 0.65969 0.67741 1.00000
  Zr2 Zr 0.75929 0.01507 0.90327 1.00000
  Zr3 Zr 0.67787 0.17736 0.24094 1.00000
  Zr4 Zr 0.24071 0.98493 0.09673 1.00000
  Zr5 Zr 0.09627 0.34031 0.32259 1.00000
  Zr6 Zr 0.32213 0.82264 0.75906 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
Get direct link