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Sm2ScTl2

Alexandria ALEX

Alex-ID: agm003404292 · Space group: Immm (#71)

Basic Information

Formula
Sm2ScTl2
Alex-ID
agm003404292
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.30
ų
Cell a
4.6341
Å
Cell b
6.2246
Å
Cell c
6.2246
Å
α angle
65.28
°
β angle
68.15
°
γ angle
68.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ScTl2
Sm
2.00 · 40.0%
Sc
1.00 · 20.0%
Tl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.2651
eV/atom
Corrected total energy
-21.8368
eV
Raw total energy
-21.8368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
4.2624
Total magnetisation
1.0525
μB

Additional Information

Prototype ID

AB2C2_403_spg12

Decomposition

SmScTl SmTl

Computed at

2022-02-11 21:52:21.832166

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: agm003404292).

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 agm003404292
data_agm003404292
_cell_length_a     4.63410
_cell_length_b     6.22458
_cell_length_c     6.22458
_cell_angle_alpha  65.27935
_cell_angle_beta   68.14604
_cell_angle_gamma  68.14604
_cell_volume       146.29512
_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 0.19825 0.30175 0.30175 1.00000
  Sm2 Sm 0.80175 0.69825 0.69825 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.27098 0.72902 1.00000
  Tl2 Tl 0.50000 0.72902 0.27098 1.00000
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