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Tm6ZnSi2

Alexandria ALEX

Alex-ID: agm005798685 · Space group: Immm (#71)

Basic Information

Formula
Tm6ZnSi2
Alex-ID
agm005798685
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
438.70
ų
Cell a
8.2978
Å
Cell b
8.2978
Å
Cell c
8.2978
Å
α angle
106.18
°
β angle
111.57
°
γ angle
110.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6ZnSi2
Tm
12.00 · 66.7%
Zn
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.4845
eV/atom
Corrected total energy
-86.6267
eV
Raw total energy
-86.6267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
9.7948
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Tm2Zn Tm5Si3 Tm

Computed at

2023-07-09 13:53:55.569367

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: agm005798685).

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 agm005798685
data_agm005798685
_cell_length_a     8.29777
_cell_length_b     8.29777
_cell_length_c     8.29777
_cell_angle_alpha  106.18106
_cell_angle_beta   111.57439
_cell_angle_gamma  110.70874
_cell_volume       438.70031
_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
  Tm1 Tm 0.55619 0.73367 0.82252 1.00000
  Tm2 Tm 0.44381 0.26633 0.17748 1.00000
  Tm3 Tm 0.08885 0.26633 0.82252 1.00000
  Tm4 Tm 0.91115 0.73367 0.17748 1.00000
  Tm5 Tm 0.80498 0.75003 0.55501 1.00000
  Tm6 Tm 0.19502 0.24997 0.44499 1.00000
  Tm7 Tm 0.19502 0.75003 0.94505 1.00000
  Tm8 Tm 0.80498 0.24997 0.05495 1.00000
  Tm9 Tm 0.70539 0.38079 0.67540 1.00000
  Tm10 Tm 0.29461 0.61921 0.32460 1.00000
  Tm11 Tm 0.29461 0.97001 0.67540 1.00000
  Tm12 Tm 0.70539 0.02999 0.32460 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.38115 0.88115 1.00000
  Si2 Si 0.50000 0.61885 0.11885 1.00000
  Si3 Si 0.64543 1.00000 0.64543 1.00000
  Si4 Si 0.35457 0.00000 0.35457 1.00000
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