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Sc2TeI3

Alexandria ALEX

Alex-ID: agm005688588 · Space group: C2/m (#12)

Basic Information

Formula
Sc2TeI3
Alex-ID
agm005688588
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
436.14
ų
Cell a
4.0866
Å
Cell b
8.5400
Å
Cell c
13.2278
Å
α angle
78.27
°
β angle
81.11
°
γ angle
76.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TeI3
Sc
4.00 · 33.3%
Te
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-1.1716
eV/atom
Corrected total energy
-54.9696
eV
Raw total energy
-54.9696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
8.2006
Total magnetisation
-0.0038
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

ScTe ScI3

Computed at

2023-08-24 18:48:47.637712

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: agm005688588).

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 agm005688588
data_agm005688588
_cell_length_a     4.08657
_cell_length_b     8.53998
_cell_length_c     13.22781
_cell_angle_alpha  78.26915
_cell_angle_beta   81.11399
_cell_angle_gamma  76.15706
_cell_volume       436.14307
_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
  Sc1 Sc 0.25737 0.62473 0.86053 1.00000
  Sc2 Sc 0.74263 0.37527 0.13947 1.00000
  Sc3 Sc 0.75292 0.86493 0.62924 1.00000
  Sc4 Sc 0.24708 0.13507 0.37076 1.00000
  Te1 Te 0.86847 0.53203 0.73102 1.00000
  Te2 Te 0.13153 0.46797 0.26898 1.00000
  I1 I 0.12876 0.97537 0.76710 1.00000
  I2 I 0.87124 0.02463 0.23290 1.00000
  I3 I 0.36325 0.28674 0.98676 1.00000
  I4 I 0.63675 0.71326 0.01324 1.00000
  I5 I 0.63359 0.21432 0.51850 1.00000
  I6 I 0.36641 0.78568 0.48150 1.00000
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