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Sm2ThTl3

Alexandria ALEX

Alex-ID: agm017141326 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2ThTl3
Alex-ID
agm017141326
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
345.50
ų
Cell a
8.0227
Å
Cell b
8.0227
Å
Cell c
8.9164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ThTl3
Sm
4.00 · 33.3%
Th
2.00 · 16.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.2856
eV/atom
Corrected total energy
-51.3640
eV
Raw total energy
-51.3640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
12.2510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

ThTl SmTl

Computed at

2025-04-14 08:17:45

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: agm017141326).

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 agm017141326
data_agm017141326
_cell_length_a     8.02274
_cell_length_b     8.02274
_cell_length_c     8.91644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.98549
_cell_volume       345.49820
_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 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.33327 0.66673 0.50000 1.00000
  Sm4 Sm 0.66673 0.33327 0.50000 1.00000
  Th1 Th 0.33177 0.66823 0.00000 1.00000
  Th2 Th 0.66823 0.33177 0.00000 1.00000
  Tl1 Tl 0.83470 0.16530 0.74603 1.00000
  Tl2 Tl 0.50000 0.50000 0.25229 1.00000
  Tl3 Tl 0.16530 0.83470 0.25397 1.00000
  Tl4 Tl 0.83470 0.16530 0.25397 1.00000
  Tl5 Tl 0.16530 0.83470 0.74603 1.00000
  Tl6 Tl 0.50000 0.50000 0.74771 1.00000
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