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Zn2SeI

Alexandria ALEX

Alex-ID: agm002904331 · Space group: I-42d (#122)

Basic Information

Formula
Zn2SeI
Alex-ID
agm002904331
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
250.09
ų
Cell a
6.3040
Å
Cell b
6.3040
Å
Cell c
7.7118
Å
α angle
65.88
°
β angle
65.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2SeI
I
2.00 · 25.0%
Zn
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3427
eV/atom
Formation energy
-0.2338
eV/atom
Corrected total energy
-17.0652
eV
Raw total energy
-17.0652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
2.6546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZnSe Zn ZnI2

Computed at

2016-12-13 14:50:59

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: agm002904331).

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 agm002904331
data_agm002904331
_cell_length_a     6.30395
_cell_length_b     6.30395
_cell_length_c     7.71185
_cell_angle_alpha  65.87563
_cell_angle_beta   65.87563
_cell_angle_gamma  90.00000
_cell_volume       250.08527
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.56787 0.12500 0.25000 1.00000
  Zn2 Zn 0.18213 0.62500 0.25000 1.00000
  Zn3 Zn 0.37500 0.43213 0.75000 1.00000
  Zn4 Zn 0.87500 0.81787 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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