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Sm6Tl5Bi

Alexandria ALEX

Alex-ID: agm006111794 · Space group: Immm (#71)

Basic Information

Formula
Sm6Tl5Bi
Alex-ID
agm006111794
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.61
ų
Cell a
5.1745
Å
Cell b
9.2246
Å
Cell c
9.2246
Å
α angle
113.34
°
β angle
106.29
°
γ angle
106.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tl5Bi
Tl
5.00 · 41.7%
Bi
1.00 · 8.3%
Sm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.4239
eV/atom
Corrected total energy
-49.1397
eV
Raw total energy
-49.1397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
8.4196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

SmTl SmBi

Computed at

2023-09-18 17:40:16.621672

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: agm006111794).

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 agm006111794
data_agm006111794
_cell_length_a     5.17448
_cell_length_b     9.22458
_cell_length_c     9.22458
_cell_angle_alpha  113.34283
_cell_angle_beta   106.29115
_cell_angle_gamma  106.29117
_cell_volume       347.61195
_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
  Tl1 Tl 0.50000 0.17397 0.82603 1.00000
  Tl2 Tl 0.00000 0.33396 0.66604 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 1.00000 0.66604 0.33396 1.00000
  Tl5 Tl 0.50000 0.82603 0.17397 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.24919 0.08315 0.41549 1.00000
  Sm2 Sm 0.75081 0.58451 0.91685 1.00000
  Sm3 Sm 0.75099 0.25103 0.25103 1.00000
  Sm4 Sm 0.24901 0.74897 0.74897 1.00000
  Sm5 Sm 0.24919 0.41549 0.08315 1.00000
  Sm6 Sm 0.75081 0.91685 0.58451 1.00000
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