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Zr3InS

Alexandria ALEX

Alex-ID: agm017695799 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Zr3InS
Alex-ID
agm017695799
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
422.10
ų
Cell a
3.6889
Å
Cell b
8.3961
Å
Cell c
13.6282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3InS
Zr
12.00 · 60.0%
In
4.00 · 20.0%
S
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9573
eV/atom
Corrected total energy
-149.3114
eV
Raw total energy
-146.6575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0551
eV
DOS at Fermi level
13.7773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7109_spg62

Decomposition

Zr3InS

Computed at

2025-03-13 02:30:53

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: agm017695799).

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 agm017695799
data_agm017695799
_cell_length_a     3.68889
_cell_length_b     8.39613
_cell_length_c     13.62816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.09676
_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 0.75000 0.84406 0.50022 1.00000
  Zr2 Zr 0.25000 0.31286 0.21633 1.00000
  Zr3 Zr 0.25000 0.02746 0.88616 1.00000
  Zr4 Zr 0.25000 0.52746 0.61384 1.00000
  Zr5 Zr 0.25000 0.15594 0.49978 1.00000
  Zr6 Zr 0.75000 0.47254 0.38616 1.00000
  Zr7 Zr 0.75000 0.34406 0.99978 1.00000
  Zr8 Zr 0.25000 0.81286 0.28367 1.00000
  Zr9 Zr 0.75000 0.18714 0.71633 1.00000
  Zr10 Zr 0.75000 0.68714 0.78367 1.00000
  Zr11 Zr 0.25000 0.65594 0.00022 1.00000
  Zr12 Zr 0.75000 0.97254 0.11384 1.00000
  In1 In 0.25000 0.41026 0.82781 1.00000
  In2 In 0.75000 0.58974 0.17219 1.00000
  In3 In 0.25000 0.91026 0.67219 1.00000
  In4 In 0.75000 0.08974 0.32781 1.00000
  S1 S 0.75000 0.84104 0.94386 1.00000
  S2 S 0.75000 0.34104 0.55614 1.00000
  S3 S 0.25000 0.65896 0.44386 1.00000
  S4 S 0.25000 0.15896 0.05614 1.00000
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