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SbTeI2

Alexandria ALEX

Alex-ID: agm005778075 · Space group: Ima2 (#46)

Basic Information

Formula
SbTeI2
Alex-ID
agm005778075
Elements
3
Sites
8
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
352.95
ų
Cell a
5.9573
Å
Cell b
9.0017
Å
Cell c
9.0017
Å
α angle
51.84
°
β angle
70.68
°
γ angle
70.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbTeI2
Sb
2.00 · 25.0%
Te
2.00 · 25.0%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1920
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-21.2733
eV
Raw total energy
-21.2733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
2.8946
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_9578_spg46

Decomposition

SbTeI Te SbI3

Computed at

2023-07-13 10:32:43.204688

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: agm005778075).

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 agm005778075
data_agm005778075
_cell_length_a     5.95733
_cell_length_b     9.00168
_cell_length_c     9.00168
_cell_angle_alpha  51.84315
_cell_angle_beta   70.67653
_cell_angle_gamma  70.67654
_cell_volume       352.95236
_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 0.39572 0.48906 0.71949 1.00000
  Sb2 Sb 0.60428 0.78051 0.01094 1.00000
  Te1 Te 0.50000 0.45451 0.04549 1.00000
  Te2 Te 0.00000 0.45451 0.04549 1.00000
  I1 I 0.34364 0.87477 0.43795 1.00000
  I2 I 0.65636 0.06205 0.62523 1.00000
  I3 I 0.98870 0.45380 0.56881 1.00000
  I4 I 0.01130 0.93119 0.04620 1.00000
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