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Sm13Tl2

Alexandria ALEX

Alex-ID: agm003286014 · Space group: P-1 (#2)

Basic Information

Formula
Sm13Tl2
Alex-ID
agm003286014
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
490.41
ų
Cell a
6.9040
Å
Cell b
8.7162
Å
Cell c
9.0752
Å
α angle
113.55
°
β angle
78.82
°
γ angle
97.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm13Tl2
Sm
13.00 · 86.7%
Tl
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0487
eV/atom
Formation energy
-0.0623
eV/atom
Corrected total energy
-67.0725
eV
Raw total energy
-67.0725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_9_spg2

Decomposition

Sm5Tl3 Sm

Computed at

2022-01-15 22:49:54.105465

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: agm003286014).

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 agm003286014
data_agm003286014
_cell_length_a     6.90400
_cell_length_b     8.71624
_cell_length_c     9.07517
_cell_angle_alpha  113.55292
_cell_angle_beta   78.81896
_cell_angle_gamma  97.22580
_cell_volume       490.40866
_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 0.69170 0.65356 0.02786 1.00000
  Sm2 Sm 0.30830 0.34644 0.97214 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.26331 0.06320 0.58879 1.00000
  Sm5 Sm 0.73669 0.93680 0.41121 1.00000
  Sm6 Sm 0.12145 0.52492 0.73558 1.00000
  Sm7 Sm 0.87855 0.47508 0.26442 1.00000
  Sm8 Sm 0.36756 0.58830 0.39022 1.00000
  Sm9 Sm 0.63244 0.41170 0.60978 1.00000
  Sm10 Sm 0.49660 0.85839 0.79597 1.00000
  Sm11 Sm 0.50340 0.14161 0.20403 1.00000
  Sm12 Sm 0.80337 0.23094 0.84655 1.00000
  Sm13 Sm 0.19663 0.76906 0.15345 1.00000
  Tl1 Tl 0.94208 0.77378 0.61504 1.00000
  Tl2 Tl 0.05792 0.22622 0.38496 1.00000
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