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Sm4TlIn2Ga

Alexandria ALEX

Alex-ID: agm004801656 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm4TlIn2Ga
Alex-ID
agm004801656
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.89
ų
Cell a
5.3711
Å
Cell b
5.3711
Å
Cell c
9.2939
Å
α angle
73.20
°
β angle
73.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TlIn2Ga
Sm
4.00 · 50.0%
Tl
1.00 · 12.5%
In
2.00 · 25.0%
Ga
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.4581
eV/atom
Corrected total energy
-33.4938
eV
Raw total energy
-33.4938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Sm4Tl3In Sm4TlIn3 SmGa

Computed at

2022-07-14 08:52:41.676475

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: agm004801656).

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 agm004801656
data_agm004801656
_cell_length_a     5.37109
_cell_length_b     5.37109
_cell_length_c     9.29389
_cell_angle_alpha  73.20441
_cell_angle_beta   73.20441
_cell_angle_gamma  60.00000
_cell_volume       218.88852
_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 0.37897 0.37897 0.86309 1.00000
  Sm2 Sm 0.87159 0.87159 0.38523 1.00000
  Sm3 Sm 0.12841 0.12841 0.61477 1.00000
  Sm4 Sm 0.62103 0.62103 0.13691 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.74771 0.74771 0.75687 1.00000
  In2 In 0.25229 0.25229 0.24313 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
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