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Zr2As2S

Alexandria ALEX

Alex-ID: agm003012005 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr2As2S
Alex-ID
agm003012005
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
193.60
ų
Cell a
7.1972
Å
Cell b
7.1972
Å
Cell c
3.7374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2As2S
As
4.00 · 40.0%
S
2.00 · 20.0%
Zr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-1.1905
eV/atom
Corrected total energy
-72.9507
eV
Raw total energy
-71.6238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1174
eV
DOS at Fermi level
0.8648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

ZrAsS ZrAs

Computed at

2016-12-05 05:59:40

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: agm003012005).

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 agm003012005
data_agm003012005
_cell_length_a     7.19719
_cell_length_b     7.19719
_cell_length_c     3.73743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.59698
_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
  As1 As 0.13313 0.63313 0.50000 1.00000
  As2 As 0.63313 0.86687 0.50000 1.00000
  As3 As 0.86687 0.36687 0.50000 1.00000
  As4 As 0.36687 0.13313 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.33541 0.83541 0.00000 1.00000
  Zr2 Zr 0.83541 0.66459 0.00000 1.00000
  Zr3 Zr 0.66459 0.16459 0.00000 1.00000
  Zr4 Zr 0.16459 0.33541 0.00000 1.00000
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