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Zr6As2S

Alexandria ALEX

Alex-ID: agm005774341 · Space group: C2/m (#12)

Basic Information

Formula
Zr6As2S
Alex-ID
agm005774341
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.26
ų
Cell a
3.7181
Å
Cell b
5.9408
Å
Cell c
8.6884
Å
α angle
90.83
°
β angle
90.00
°
γ angle
108.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6As2S
Zr
6.00 · 66.7%
As
2.00 · 22.2%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.0399
eV/atom
Corrected total energy
-74.0748
eV
Raw total energy
-73.4113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.7050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1997_spg12

Decomposition

Zr7As4 Zr3As ZrS

Computed at

2023-07-09 17:22:19.131443

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: agm005774341).

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 agm005774341
data_agm005774341
_cell_length_a     3.71814
_cell_length_b     5.94085
_cell_length_c     8.68835
_cell_angle_alpha  90.82898
_cell_angle_beta   90.00000
_cell_angle_gamma  108.23589
_cell_volume       182.25622
_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 0.85389 0.70778 0.44434 1.00000
  Zr2 Zr 0.14611 0.29222 0.55566 1.00000
  Zr3 Zr 0.85926 0.71853 0.05829 1.00000
  Zr4 Zr 0.14074 0.28147 0.94171 1.00000
  Zr5 Zr 0.55769 0.11537 0.22123 1.00000
  Zr6 Zr 0.44231 0.88463 0.77877 1.00000
  As1 As 0.24596 0.49191 0.24434 1.00000
  As2 As 0.75404 0.50809 0.75566 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
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