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Sm5Tl3

Alexandria ALEX

Alex-ID: agm010190195 · Space group: Pbam (#55)

Basic Information

Formula
Sm5Tl3
Alex-ID
agm010190195
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
489.47
ų
Cell a
5.3016
Å
Cell b
6.8340
Å
Cell c
13.5097
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Tl3
Sm
10.00 · 62.5%
Tl
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.2872
eV/atom
Corrected total energy
-66.0278
eV
Raw total energy
-66.0278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
13.5641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_55_spg55

Decomposition

Sm5Tl3

Computed at

2024-05-05 16:50:01.927922

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: agm010190195).

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 agm010190195
data_agm010190195
_cell_length_a     5.30161
_cell_length_b     6.83396
_cell_length_c     13.50973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.47118
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.15850 0.77598 1.00000
  Sm4 Sm 0.00000 0.84150 0.22402 1.00000
  Sm5 Sm 0.00000 0.65850 0.72402 1.00000
  Sm6 Sm 0.00000 0.34150 0.27598 1.00000
  Sm7 Sm 0.50000 0.35729 0.61121 1.00000
  Sm8 Sm 0.50000 0.64271 0.38879 1.00000
  Sm9 Sm 0.50000 0.85729 0.88879 1.00000
  Sm10 Sm 0.50000 0.14271 0.11121 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Tl3 Tl 0.50000 0.38830 0.85455 1.00000
  Tl4 Tl 0.50000 0.61170 0.14545 1.00000
  Tl5 Tl 0.50000 0.88830 0.64545 1.00000
  Tl6 Tl 0.50000 0.11170 0.35455 1.00000
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