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Zr9S2

Alexandria ALEX

Alex-ID: agm007756988 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Zr9S2
Alex-ID
agm007756988
Elements
2
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
451.74
ų
Cell a
3.6502
Å
Cell b
7.3214
Å
Cell c
16.9036
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr9S2
Zr
18.00 · 81.8%
S
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.6683
eV/atom
Corrected total energy
-185.0794
eV
Raw total energy
-182.4256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
23.6214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B9_10_spg55

Decomposition

Zr9S2

Computed at

2024-04-24 07:48:25.335442

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: agm007756988).

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 agm007756988
data_agm007756988
_cell_length_a     3.65019
_cell_length_b     7.32139
_cell_length_c     16.90359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       451.73901
_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 0.24593 0.71856 1.00000
  Zr2 Zr 0.50000 0.92289 0.64793 1.00000
  Zr3 Zr 0.00000 0.12344 0.91346 1.00000
  Zr4 Zr 0.00000 0.25407 0.21856 1.00000
  Zr5 Zr 0.50000 0.80015 0.93828 1.00000
  Zr6 Zr 0.50000 0.19985 0.06172 1.00000
  Zr7 Zr 0.00000 0.62344 0.58654 1.00000
  Zr8 Zr 0.00000 0.37656 0.41346 1.00000
  Zr9 Zr 0.50000 0.69985 0.43828 1.00000
  Zr10 Zr 0.00000 0.87656 0.08654 1.00000
  Zr11 Zr 0.50000 0.07711 0.35207 1.00000
  Zr12 Zr 0.00000 0.74593 0.78144 1.00000
  Zr13 Zr 0.50000 0.42289 0.85207 1.00000
  Zr14 Zr 0.00000 0.50000 0.00000 1.00000
  Zr15 Zr 0.00000 0.75407 0.28144 1.00000
  Zr16 Zr 0.50000 0.57711 0.14793 1.00000
  Zr17 Zr 0.50000 0.30015 0.56172 1.00000
  Zr18 Zr 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.03534 0.80245 1.00000
  S2 S 0.50000 0.96466 0.19755 1.00000
  S3 S 0.50000 0.53534 0.69755 1.00000
  S4 S 0.50000 0.46466 0.30245 1.00000
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