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Sm6Tl2B

Alexandria ALEX

Alex-ID: agm097199282 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm6Tl2B
Alex-ID
agm097199282
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
260.95
ų
Cell a
5.0857
Å
Cell b
5.0857
Å
Cell c
10.0892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tl2B
Sm
6.00 · 66.7%
Tl
2.00 · 22.2%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.1803
eV/atom
Corrected total energy
-41.3739
eV
Raw total energy
-41.3739
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3659
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Sm5Tl3 Sm2B5 Sm

Computed at

2025-04-06 17:30:36

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: agm097199282).

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 agm097199282
data_agm097199282
_cell_length_a     5.08567
_cell_length_b     5.08567
_cell_length_c     10.08916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.94617
_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 0.74799 1.00000
  Sm2 Sm 0.00000 0.00000 0.25201 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.00000 0.50000 0.00000 1.00000
  Sm6 Sm 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.74444 1.00000
  Tl2 Tl 0.50000 0.50000 0.25556 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
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