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ZrInSe2

Alexandria ALEX

Alex-ID: agm003144708 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZrInSe2
Alex-ID
agm003144708
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
206.23
ų
Cell a
14.5971
Å
Cell b
14.5971
Å
Cell c
4.0069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrInSe2
Se
4.00 · 50.0%
Zr
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-0.8608
eV/atom
Corrected total energy
-43.4844
eV
Raw total energy
-43.4844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
4.3365
Total magnetisation
0.5041
μB

Additional Information

Prototype ID

ABC2_1138_spg63

Decomposition

Zr4InSe8 In

Computed at

2023-03-26 19:07:55.114546

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: agm003144708).

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 agm003144708
data_agm003144708
_cell_length_a     14.59708
_cell_length_b     14.59708
_cell_length_c     4.00692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.02159
_cell_volume       206.23436
_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
  Se1 Se 0.21413 0.78587 0.25000 1.00000
  Se2 Se 0.78587 0.21413 0.75000 1.00000
  Se3 Se 0.88495 0.11505 0.25000 1.00000
  Se4 Se 0.11505 0.88495 0.75000 1.00000
  Zr1 Zr 0.31551 0.68449 0.25000 1.00000
  Zr2 Zr 0.68449 0.31551 0.75000 1.00000
  In1 In 0.04318 0.95682 0.25000 1.00000
  In2 In 0.95682 0.04318 0.75000 1.00000
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