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Sm3Sc3Tl2Ga

Alexandria ALEX

Alex-ID: agm034290613 · Space group: P-62m (#189)

Basic Information

Formula
Sm3Sc3Tl2Ga
Alex-ID
agm034290613
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
242.10
ų
Cell a
8.0335
Å
Cell b
8.0335
Å
Cell c
4.3317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Sc3Tl2Ga
Sm
3.00 · 33.3%
Sc
3.00 · 33.3%
Tl
2.00 · 22.2%
Ga
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.3347
eV/atom
Corrected total energy
-43.9392
eV
Raw total energy
-43.9392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0155
Total magnetisation
3.4993
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Sc2Ga Sm5Tl3 SmScTl Sm

Computed at

2025-04-01 18:47:16

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: agm034290613).

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 agm034290613
data_agm034290613
_cell_length_a     8.03353
_cell_length_b     8.03353
_cell_length_c     4.33169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.10339
_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 0.39875 0.00000 0.50000 1.00000
  Sm2 Sm 0.60125 0.60125 0.50000 1.00000
  Sm3 Sm 0.00000 0.39875 0.50000 1.00000
  Sc1 Sc 0.00000 0.75733 0.00000 1.00000
  Sc2 Sc 0.24267 0.24267 0.00000 1.00000
  Sc3 Sc 0.75733 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
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