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Sm2TmZn6

Alexandria ALEX

Alex-ID: agm017142467 · Space group: R-3m (#166)

Basic Information

Formula
Sm2TmZn6
Alex-ID
agm017142467
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
186.94
ų
Cell a
5.7350
Å
Cell b
5.7350
Å
Cell c
5.7350
Å
α angle
85.46
°
β angle
85.46
°
γ angle
85.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2TmZn6
Sm
2.00 · 22.2%
Tm
1.00 · 11.1%
Zn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.3576
eV/atom
Corrected total energy
-24.8067
eV
Raw total energy
-24.8067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8785
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_670_spg12

Decomposition

SmZn2 TmZn2

Computed at

2025-03-02 05:57:21

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: agm017142467).

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 agm017142467
data_agm017142467
_cell_length_a     5.73501
_cell_length_b     5.73501
_cell_length_c     5.73501
_cell_angle_alpha  85.46215
_cell_angle_beta   85.46215
_cell_angle_gamma  85.46215
_cell_volume       186.94131
_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 0.66791 0.66791 0.66791 1.00000
  Sm2 Sm 0.33209 0.33209 0.33209 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.16537 0.83463 1.00000
  Zn2 Zn 0.16537 0.83463 0.50000 1.00000
  Zn3 Zn 0.50000 0.83463 0.16537 1.00000
  Zn4 Zn 0.16537 0.50000 0.83463 1.00000
  Zn5 Zn 0.83463 0.16537 0.50000 1.00000
  Zn6 Zn 0.83463 0.50000 0.16537 1.00000
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