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HEAS Data Platform · Materials Science Database

Sc2Tl2I7

Alexandria ALEX

Alex-ID: agm005570367 · Space group: C2/m (#12)

Basic Information

Formula
Sc2Tl2I7
Alex-ID
agm005570367
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
449.82
ų
Cell a
7.9475
Å
Cell b
7.9422
Å
Cell c
7.9422
Å
α angle
67.59
°
β angle
101.55
°
γ angle
101.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Tl2I7
Sc
2.00 · 18.2%
Tl
2.00 · 18.2%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.8897
eV/atom
Corrected total energy
-38.0327
eV
Raw total energy
-38.0327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
4.8722
Total magnetisation
1.0654
μB

Additional Information

Prototype ID

A2B2C7_1034_spg12

Decomposition

TlI Tl ScI3

Computed at

2023-06-05 01:27:25.644790

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: agm005570367).

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 agm005570367
data_agm005570367
_cell_length_a     7.94749
_cell_length_b     7.94224
_cell_length_c     7.94225
_cell_angle_alpha  67.59205
_cell_angle_beta   101.54636
_cell_angle_gamma  101.54941
_cell_volume       449.82018
_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 0.95959 0.76149 0.76149 1.00000
  Sc2 Sc 0.04041 0.23851 0.23851 1.00000
  Tl1 Tl 0.49999 0.77819 0.22181 1.00000
  Tl2 Tl 0.50001 0.22181 0.77819 1.00000
  I1 I 0.23638 0.95103 0.51794 1.00000
  I2 I 0.76362 0.48205 0.04898 1.00000
  I3 I 0.76362 0.04897 0.48206 1.00000
  I4 I 0.23638 0.51795 0.95102 1.00000
  I5 I 0.00000 0.00000 0.00000 1.00000
  I6 I 0.78557 0.54319 0.54321 1.00000
  I7 I 0.21443 0.45681 0.45679 1.00000
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