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HEAS Data Platform · Materials Science Database

Sm8Tl3Ga2

Alexandria ALEX

Alex-ID: agm003355729 · Space group: Cmmm (#65)

Basic Information

Formula
Sm8Tl3Ga2
Alex-ID
agm003355729
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
393.98
ų
Cell a
5.5007
Å
Cell b
9.0755
Å
Cell c
9.1035
Å
α angle
119.90
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8Tl3Ga2
Sm
8.00 · 61.5%
Tl
3.00 · 23.1%
Ga
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
-0.2118
eV/atom
Corrected total energy
-53.6994
eV
Raw total energy
-53.6994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
15.6982
Total magnetisation
0.0728
μB

Additional Information

Prototype ID

A2B3C8_145_spg65

Decomposition

Sm5TlGa2 Sm5Tl3 SmGa

Computed at

2022-02-03 05:55:06.281798

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: agm003355729).

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 agm003355729
data_agm003355729
_cell_length_a     5.50074
_cell_length_b     9.07546
_cell_length_c     9.10347
_cell_angle_alpha  119.89826
_cell_angle_beta   90.01574
_cell_angle_gamma  90.00000
_cell_volume       393.97748
_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 0.00022 0.68870 0.37739 1.00000
  Sm2 Sm 0.99978 0.31130 0.62261 1.00000
  Sm3 Sm 0.00007 0.11027 0.22053 1.00000
  Sm4 Sm 0.99993 0.88973 0.77947 1.00000
  Sm5 Sm 0.49980 0.58934 0.74707 1.00000
  Sm6 Sm 0.49980 0.15773 0.74707 1.00000
  Sm7 Sm 0.50020 0.84227 0.25293 1.00000
  Sm8 Sm 0.50020 0.41066 0.25293 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.32155 1.00000 1.00000
  Tl3 Tl 1.00000 0.67845 0.00000 1.00000
  Ga1 Ga 0.49979 0.22630 0.45261 1.00000
  Ga2 Ga 0.50021 0.77370 0.54739 1.00000
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