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Sm7Tl5

Alexandria ALEX

Alex-ID: agm003293285 · Space group: C2/m (#12)

Basic Information

Formula
Sm7Tl5
Alex-ID
agm003293285
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.71
ų
Cell a
4.9070
Å
Cell b
6.4374
Å
Cell c
14.1229
Å
α angle
110.16
°
β angle
90.00
°
γ angle
112.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Tl5
Sm
7.00 · 58.3%
Tl
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-0.2108
eV/atom
Corrected total energy
-47.4256
eV
Raw total energy
-47.4256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
11.7942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_106_spg12

Decomposition

Sm5Tl3 SmTl

Computed at

2022-01-17 05:32:42.020560

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: agm003293285).

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 agm003293285
data_agm003293285
_cell_length_a     4.90698
_cell_length_b     6.43744
_cell_length_c     14.12291
_cell_angle_alpha  110.16330
_cell_angle_beta   90.00000
_cell_angle_gamma  112.40360
_cell_volume       382.70863
_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 0.27675 0.55350 0.68343 1.00000
  Sm2 Sm 0.72325 0.44650 0.31657 1.00000
  Sm3 Sm 0.97552 0.95103 0.21396 1.00000
  Sm4 Sm 0.02448 0.04897 0.78604 1.00000
  Sm5 Sm 0.66805 0.33609 0.03456 1.00000
  Sm6 Sm 0.50000 0.00000 0.50000 1.00000
  Sm7 Sm 0.33195 0.66391 0.96544 1.00000
  Tl1 Tl 0.15302 0.30603 0.44304 1.00000
  Tl2 Tl 0.84698 0.69397 0.55696 1.00000
  Tl3 Tl 0.29790 0.59579 0.20247 1.00000
  Tl4 Tl 0.70210 0.40421 0.79753 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
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