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HEAS Data Platform · Materials Science Database

Sm6ScTl5

Alexandria ALEX

Alex-ID: agm006110003 · Space group: Immm (#71)

Basic Information

Formula
Sm6ScTl5
Alex-ID
agm006110003
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.76
ų
Cell a
5.4666
Å
Cell b
7.6834
Å
Cell c
9.5279
Å
α angle
113.78
°
β angle
106.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6ScTl5
Sc
1.00 · 8.3%
Tl
5.00 · 41.7%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.2828
eV/atom
Corrected total energy
-49.8981
eV
Raw total energy
-49.8981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
15.4507
Total magnetisation
2.3028
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

SmScTl Sm5Tl3 SmTl

Computed at

2023-09-06 15:36:18.000731

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: agm006110003).

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 agm006110003
data_agm006110003
_cell_length_a     5.46661
_cell_length_b     7.68342
_cell_length_c     9.52794
_cell_angle_alpha  113.77863
_cell_angle_beta   106.67075
_cell_angle_gamma  90.00012
_cell_volume       347.76267
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.34608 0.84608 0.69216 1.00000
  Tl2 Tl 0.66751 0.66751 0.33502 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.33249 0.33249 0.66498 1.00000
  Tl5 Tl 0.65392 0.15392 0.30784 1.00000
  Sm1 Sm 0.17019 0.42352 0.34040 1.00000
  Sm2 Sm 0.17021 0.91689 0.34040 1.00000
  Sm3 Sm 0.49999 0.25784 1.00000 1.00000
  Sm4 Sm 0.50001 0.74216 0.00000 1.00000
  Sm5 Sm 0.82979 0.08311 0.65960 1.00000
  Sm6 Sm 0.82981 0.57648 0.65960 1.00000
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