Navigation

HEAS Data Platform · Materials Science Database

Sc3TlIn2

Alexandria ALEX

Alex-ID: agm040765276 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3TlIn2
Alex-ID
agm040765276
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
272.98
ų
Cell a
7.2314
Å
Cell b
7.2314
Å
Cell c
8.7075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3TlIn2
Sc
6.00 · 50.0%
Tl
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.3627
eV/atom
Corrected total energy
-58.1531
eV
Raw total energy
-58.1531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
8.0137
Total magnetisation
2.3369
μB

Additional Information

Prototype ID

AB2C3_1210_spg12

Decomposition

ScTl ScIn

Computed at

2024-12-20 09:34:59

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: agm040765276).

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 agm040765276
data_agm040765276
_cell_length_a     7.23139
_cell_length_b     7.23139
_cell_length_c     8.70746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16538
_cell_volume       272.97916
_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 0.83325 0.16675 0.74923 1.00000
  Sc2 Sc 0.50000 0.50000 0.25257 1.00000
  Sc3 Sc 0.16675 0.83325 0.25077 1.00000
  Sc4 Sc 0.83325 0.16675 0.25077 1.00000
  Sc5 Sc 0.16675 0.83325 0.74923 1.00000
  Sc6 Sc 0.50000 0.50000 0.74743 1.00000
  Tl1 Tl 0.33617 0.66383 0.00000 1.00000
  Tl2 Tl 0.66383 0.33617 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.33310 0.66690 0.50000 1.00000
  In4 In 0.66690 0.33310 0.50000 1.00000
Get direct link