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Sb2Se2I

Alexandria ALEX

Alex-ID: agm003388198 · Space group: I4_1md (#109)

Basic Information

Formula
Sb2Se2I
Alex-ID
agm003388198
Elements
3
Sites
10
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
347.82
ų
Cell a
7.1264
Å
Cell b
7.1264
Å
Cell c
8.5029
Å
α angle
114.77
°
β angle
114.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Se2I
Sb
4.00 · 40.0%
Se
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
-0.0761
eV/atom
Corrected total energy
-34.3133
eV
Raw total energy
-34.3133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1577_spg109

Decomposition

SbSeI Sb2Se3 Sb

Computed at

2022-02-11 22:17:32.016451

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: agm003388198).

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 agm003388198
data_agm003388198
_cell_length_a     7.12637
_cell_length_b     7.12637
_cell_length_c     8.50292
_cell_angle_alpha  114.77488
_cell_angle_beta   114.77488
_cell_angle_gamma  90.00000
_cell_volume       347.82104
_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
  Sb1 Sb 0.45040 0.72172 0.90081 1.00000
  Sb2 Sb 0.42909 0.20040 0.40081 1.00000
  Sb3 Sb 0.97172 0.20040 0.40081 1.00000
  Sb4 Sb 0.45040 0.17909 0.90081 1.00000
  Se1 Se 0.64996 0.88728 0.29992 1.00000
  Se2 Se 0.66264 0.39996 0.79992 1.00000
  Se3 Se 0.13728 0.39996 0.79992 1.00000
  Se4 Se 0.64996 0.41264 0.29992 1.00000
  I1 I 0.97992 0.97992 0.95984 1.00000
  I2 I 0.22992 0.72992 0.45984 1.00000
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