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Sm3Tm3Tl2Tc

Alexandria ALEX

Alex-ID: agm035697454 · Space group: P-62m (#189)

Basic Information

Formula
Sm3Tm3Tl2Tc
Alex-ID
agm035697454
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
254.72
ų
Cell a
8.5676
Å
Cell b
8.5676
Å
Cell c
4.0070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Tm3Tl2Tc
Sm
3.00 · 33.3%
Tm
3.00 · 33.3%
Tl
2.00 · 22.2%
Tc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.2497
eV/atom
Corrected total energy
-44.9308
eV
Raw total energy
-44.9308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7208
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Tm4TlTc TmTc2 Tm3Tc Sm5Tl3

Computed at

2024-11-03 04:23:28.918718

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: agm035697454).

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 agm035697454
data_agm035697454
_cell_length_a     8.56759
_cell_length_b     8.56759
_cell_length_c     4.00697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       254.72052
_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 0.38829 0.38829 0.00000 1.00000
  Sm2 Sm 0.61171 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.61171 0.00000 1.00000
  Tm1 Tm 0.00000 0.23483 0.50000 1.00000
  Tm2 Tm 0.23483 0.00000 0.50000 1.00000
  Tm3 Tm 0.76517 0.76517 0.50000 1.00000
  Tl1 Tl 0.66667 0.33333 0.50000 1.00000
  Tl2 Tl 0.33333 0.66667 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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