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Sm2TmTl3

Alexandria ALEX

Alex-ID: agm031118331 · Space group: P-3m1 (#164)

Basic Information

Formula
Sm2TmTl3
Alex-ID
agm031118331
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
337.26
ų
Cell a
5.4153
Å
Cell b
5.4153
Å
Cell c
13.2798
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2TmTl3
Sm
4.00 · 33.3%
Tm
2.00 · 16.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.3466
eV/atom
Corrected total energy
-46.1934
eV
Raw total energy
-46.1934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

Sm2Tm3Tl4 Sm3Tl5 SmTl

Computed at

2025-04-15 09:38:58

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: agm031118331).

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 agm031118331
data_agm031118331
_cell_length_a     5.41525
_cell_length_b     5.41525
_cell_length_c     13.27983
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.25654
_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 0.50000 1.00000
  Sm2 Sm 0.33333 0.66667 0.17031 1.00000
  Sm3 Sm 0.66667 0.33333 0.82969 1.00000
  Sm4 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.33333 0.66667 0.66680 1.00000
  Tm2 Tm 0.66667 0.33333 0.33320 1.00000
  Tl1 Tl 0.33333 0.66667 0.41832 1.00000
  Tl2 Tl 0.66667 0.33333 0.08502 1.00000
  Tl3 Tl 0.00000 0.00000 0.74694 1.00000
  Tl4 Tl 0.00000 0.00000 0.25306 1.00000
  Tl5 Tl 0.33333 0.66667 0.91498 1.00000
  Tl6 Tl 0.66667 0.33333 0.58168 1.00000
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