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Sc2Tl5I12

Alexandria ALEX

Alex-ID: agm005657938 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Tl5I12
Alex-ID
agm005657938
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
842.93
ų
Cell a
8.5967
Å
Cell b
10.3569
Å
Cell c
11.0326
Å
α angle
107.60
°
β angle
90.00
°
γ angle
114.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Tl5I12
Sc
2.00 · 10.5%
Tl
5.00 · 26.3%
I
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.8209
eV/atom
Corrected total energy
-58.6924
eV
Raw total energy
-58.6924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

TlI I ScI3

Computed at

2023-06-26 07:42:09.628779

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: agm005657938).

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 agm005657938
data_agm005657938
_cell_length_a     8.59669
_cell_length_b     10.35694
_cell_length_c     11.03263
_cell_angle_alpha  107.59557
_cell_angle_beta   90.00000
_cell_angle_gamma  114.52063
_cell_volume       842.92915
_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 0.74815 0.00000 0.00000 1.00000
  Sc2 Sc 0.25185 0.00000 0.00000 1.00000
  Tl1 Tl 0.28304 0.56608 0.63510 1.00000
  Tl2 Tl 0.31736 0.63472 0.17473 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68264 0.36528 0.82527 1.00000
  Tl5 Tl 0.71696 0.43392 0.36490 1.00000
  I1 I 0.00509 0.01019 0.18339 1.00000
  I2 I 0.09631 0.68107 0.92082 1.00000
  I3 I 0.58476 0.68107 0.92082 1.00000
  I4 I 0.12826 0.73993 0.44529 1.00000
  I5 I 0.61168 0.73993 0.44529 1.00000
  I6 I 0.49248 0.98496 0.81049 1.00000
  I7 I 0.50752 0.01504 0.18951 1.00000
  I8 I 0.87174 0.26007 0.55471 1.00000
  I9 I 0.38832 0.26007 0.55471 1.00000
  I10 I 0.90369 0.31893 0.07918 1.00000
  I11 I 0.41524 0.31893 0.07918 1.00000
  I12 I 0.99491 0.98981 0.81661 1.00000
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