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Zr(SeI2)2

Alexandria ALEX

Alex-ID: agm005995929 · Space group: P-1 (#2)

Basic Information

Formula
Zr(SeI2)2
Alex-ID
agm005995929
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
296.03
ų
Cell a
5.5876
Å
Cell b
9.1463
Å
Cell c
8.5096
Å
α angle
133.50
°
β angle
109.40
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(SeI2)2
Zr
1.00 · 14.3%
Se
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
-0.4122
eV/atom
Corrected total energy
-24.6154
eV
Raw total energy
-24.6154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1617
eV
DOS at Fermi level
2.2374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3277_spg2

Decomposition

ZrI4 Se

Computed at

2023-10-15 22:34:32

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: agm005995929).

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 agm005995929
data_agm005995929
_cell_length_a     5.58758
_cell_length_b     9.14627
_cell_length_c     8.50958
_cell_angle_alpha  133.49966
_cell_angle_beta   109.40011
_cell_angle_gamma  72.68349
_cell_volume       296.02901
_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 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.06930 0.35054 0.46867 1.00000
  Se2 Se 0.93070 0.64946 0.53133 1.00000
  I1 I 0.17132 0.77064 0.12440 1.00000
  I2 I 0.82868 0.22936 0.87560 1.00000
  I3 I 0.46305 0.80650 0.72776 1.00000
  I4 I 0.53695 0.19350 0.27224 1.00000
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