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Sc4Tl3In

Alexandria ALEX

Alex-ID: agm017674551 · Space group: Pmmm (#47)

Basic Information

Formula
Sc4Tl3In
Alex-ID
agm017674551
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
185.54
ų
Cell a
3.5560
Å
Cell b
5.1081
Å
Cell c
10.2144
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Tl3In
Sc
4.00 · 50.0%
Tl
3.00 · 37.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.2876
eV/atom
Corrected total energy
-37.4953
eV
Raw total energy
-37.4953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.0837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1493_spg3

Decomposition

ScTl ScIn

Computed at

2025-01-19 05:42:22

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: agm017674551).

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 agm017674551
data_agm017674551
_cell_length_a     3.55602
_cell_length_b     5.10809
_cell_length_c     10.21444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.53979
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.25140 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.50000 0.00000 0.74860 1.00000
  Tl1 Tl 0.00000 0.50000 0.74929 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.00000 0.50000 0.25071 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
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