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Sm4Tl2Zn

Alexandria ALEX

Alex-ID: agm005992691 · Space group: R-3m (#166)

Basic Information

Formula
Sm4Tl2Zn
Alex-ID
agm005992691
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.56
ų
Cell a
5.3205
Å
Cell b
5.3205
Å
Cell c
9.1601
Å
α angle
73.12
°
β angle
73.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Tl2Zn
Sm
4.00 · 57.1%
Tl
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.2160
eV/atom
Corrected total energy
-26.4166
eV
Raw total energy
-26.4166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.2965
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Sm5Tl4Zn Sm5Tl3 SmZn

Computed at

2023-10-16 13:41:23

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: agm005992691).

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 agm005992691
data_agm005992691
_cell_length_a     5.32055
_cell_length_b     5.32055
_cell_length_c     9.16013
_cell_angle_alpha  73.11695
_cell_angle_beta   73.11695
_cell_angle_gamma  59.99999
_cell_volume       211.56291
_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 0.87531 0.87531 0.37408 1.00000
  Sm2 Sm 0.12469 0.12469 0.62592 1.00000
  Sm3 Sm 0.62445 0.62445 0.12667 1.00000
  Sm4 Sm 0.37555 0.37555 0.87333 1.00000
  Tl1 Tl 0.75051 0.75051 0.74846 1.00000
  Tl2 Tl 0.24949 0.24949 0.25154 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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