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HEAS Data Platform · Materials Science Database

Sm5ScTl6

Alexandria ALEX

Alex-ID: agm003677592 · Space group: Immm (#71)

Basic Information

Formula
Sm5ScTl6
Alex-ID
agm003677592
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
334.72
ų
Cell a
5.4129
Å
Cell b
9.3585
Å
Cell c
9.3675
Å
α angle
60.03
°
β angle
73.14
°
γ angle
54.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5ScTl6
Sm
5.00 · 41.7%
Sc
1.00 · 8.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.3489
eV/atom
Corrected total energy
-48.3331
eV
Raw total energy
-48.3331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
9.5110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Sm3Tl5 Sm2Sc3Tl4 SmTl

Computed at

2022-04-10 02:54:23.394018

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: agm003677592).

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 agm003677592
data_agm003677592
_cell_length_a     5.41290
_cell_length_b     9.35848
_cell_length_c     9.36754
_cell_angle_alpha  60.03199
_cell_angle_beta   73.14326
_cell_angle_gamma  54.51281
_cell_volume       334.72403
_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
  Sm1 Sm 0.50000 0.17232 0.65536 1.00000
  Sm2 Sm 0.00000 0.33557 0.32885 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 1.00000 0.66443 0.67115 1.00000
  Sm5 Sm 0.50000 0.82768 0.34464 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.75934 0.07969 0.32234 1.00000
  Tl2 Tl 0.24066 0.59796 0.32234 1.00000
  Tl3 Tl 0.26768 0.23338 0.00000 1.00000
  Tl4 Tl 0.73232 0.76662 1.00000 1.00000
  Tl5 Tl 0.75934 0.40204 0.67766 1.00000
  Tl6 Tl 0.24066 0.92031 0.67766 1.00000
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