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ZrInSeS

Alexandria ALEX

Alex-ID: agm005198366 · Space group: R3m (#160)

Basic Information

Formula
ZrInSeS
Alex-ID
agm005198366
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
97.77
ų
Cell a
3.6633
Å
Cell b
3.6628
Å
Cell c
8.6771
Å
α angle
89.99
°
β angle
102.26
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrInSeS
Zr
1.00 · 25.0%
In
1.00 · 25.0%
Se
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-1.1926
eV/atom
Corrected total energy
-23.7064
eV
Raw total energy
-23.0430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_347_spg1

Decomposition

Zr4InSe8 InSe Zr2S3 In

Computed at

2022-07-10 18:58:40.384734

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: agm005198366).

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 agm005198366
data_agm005198366
_cell_length_a     3.66325
_cell_length_b     3.66281
_cell_length_c     8.67711
_cell_angle_alpha  89.98808
_cell_angle_beta   102.26228
_cell_angle_gamma  119.98846
_cell_volume       97.76534
_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 0.29524 0.54510 0.85566 1.00000
  In1 In 0.97724 0.38803 0.38025 1.00000
  Se1 Se 0.09783 0.94632 0.05826 1.00000
  S1 S 0.50759 0.15136 0.67549 1.00000
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