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Zr(NbS2)3

Alexandria ALEX

Alex-ID: agm003572244 · Space group: R-3 (#148)

Basic Information

Formula
Zr(NbS2)3
Alex-ID
agm003572244
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
395.89
ų
Cell a
7.3480
Å
Cell b
7.3480
Å
Cell c
7.3480
Å
α angle
87.81
°
β angle
87.81
°
γ angle
87.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(NbS2)3
Zr
2.00 · 10.0%
Nb
6.00 · 30.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3383
eV/atom
Formation energy
-1.3027
eV/atom
Corrected total energy
-153.0989
eV
Raw total energy
-145.1373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3468
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_430_spg148

Decomposition

Zr2S3 Nb3S4 Nb3S5

Computed at

2022-04-02 10:47:48.081565

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: agm003572244).

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 agm003572244
data_agm003572244
_cell_length_a     7.34799
_cell_length_b     7.34799
_cell_length_c     7.34799
_cell_angle_alpha  87.81121
_cell_angle_beta   87.81121
_cell_angle_gamma  87.81121
_cell_volume       395.89211
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.38338 0.90685 0.76911 1.00000
  Nb2 Nb 0.90685 0.76911 0.38338 1.00000
  Nb3 Nb 0.23089 0.61662 0.09315 1.00000
  Nb4 Nb 0.76911 0.38338 0.90685 1.00000
  Nb5 Nb 0.09315 0.23089 0.61662 1.00000
  Nb6 Nb 0.61662 0.09315 0.23089 1.00000
  S1 S 0.33661 0.93308 0.10175 1.00000
  S2 S 0.06692 0.89825 0.66339 1.00000
  S3 S 0.59055 0.83145 0.46590 1.00000
  S4 S 0.89825 0.66339 0.06692 1.00000
  S5 S 0.46590 0.59055 0.83145 1.00000
  S6 S 0.16855 0.53410 0.40945 1.00000
  S7 S 0.83145 0.46590 0.59055 1.00000
  S8 S 0.53410 0.40945 0.16855 1.00000
  S9 S 0.10175 0.33661 0.93308 1.00000
  S10 S 0.40945 0.16855 0.53410 1.00000
  S11 S 0.93308 0.10175 0.33661 1.00000
  S12 S 0.66339 0.06692 0.89825 1.00000
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