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Tm5Zn2Sn

Alexandria ALEX

Alex-ID: agm003477516 · Space group: I4/mcm (#140)

Basic Information

Formula
Tm5Zn2Sn
Alex-ID
agm003477516
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
403.15
ų
Cell a
7.9492
Å
Cell b
7.9492
Å
Cell c
8.5029
Å
α angle
117.87
°
β angle
117.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Zn2Sn
Tm
10.00 · 62.5%
Zn
4.00 · 25.0%
Sn
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.4005
eV/atom
Corrected total energy
-64.2412
eV
Raw total energy
-64.2412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Tm2Zn TmZn Tm5Sn3

Computed at

2022-02-23 07:08:09.646657

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: agm003477516).

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 agm003477516
data_agm003477516
_cell_length_a     7.94922
_cell_length_b     7.94922
_cell_length_c     8.50290
_cell_angle_alpha  117.86837
_cell_angle_beta   117.86837
_cell_angle_gamma  90.00000
_cell_volume       403.15196
_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 0.50947 0.69924 0.70870 1.00000
  Tm2 Tm 0.80076 0.99053 0.29130 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.50000 0.50000 0.00000 1.00000
  Tm5 Tm 0.19924 0.00947 0.70870 1.00000
  Tm6 Tm 0.69924 0.19924 0.70870 1.00000
  Tm7 Tm 0.00947 0.50947 0.70870 1.00000
  Tm8 Tm 0.30076 0.80076 0.29130 1.00000
  Tm9 Tm 0.99053 0.49053 0.29130 1.00000
  Tm10 Tm 0.49053 0.30076 0.29130 1.00000
  Zn1 Zn 0.13516 0.36484 1.00000 1.00000
  Zn2 Zn 0.63516 0.13516 0.00000 1.00000
  Zn3 Zn 0.36484 0.86484 1.00000 1.00000
  Zn4 Zn 0.86484 0.63516 0.00000 1.00000
  Sn1 Sn 0.75000 0.75000 0.50000 1.00000
  Sn2 Sn 0.25000 0.25000 0.50000 1.00000
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