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Tm6In5Sn

Alexandria ALEX

Alex-ID: agm006089085 · Space group: Immm (#71)

Basic Information

Formula
Tm6In5Sn
Alex-ID
agm006089085
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
309.28
ų
Cell a
5.2603
Å
Cell b
9.1120
Å
Cell c
9.1120
Å
α angle
119.93
°
β angle
106.77
°
γ angle
106.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6In5Sn
Tm
6.00 · 50.0%
Sn
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-0.4255
eV/atom
Corrected total energy
-49.7863
eV
Raw total energy
-49.7863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

TmIn2 Tm5Sn3 TmIn

Computed at

2023-08-28 08:53:49.911377

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: agm006089085).

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 agm006089085
data_agm006089085
_cell_length_a     5.26026
_cell_length_b     9.11195
_cell_length_c     9.11195
_cell_angle_alpha  119.92777
_cell_angle_beta   106.77149
_cell_angle_gamma  106.77151
_cell_volume       309.28368
_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 0.24802 0.08268 0.41335 1.00000
  Tm2 Tm 0.75198 0.58665 0.91732 1.00000
  Tm3 Tm 0.74689 0.24683 0.24683 1.00000
  Tm4 Tm 0.25311 0.75317 0.75317 1.00000
  Tm5 Tm 0.24802 0.41335 0.08268 1.00000
  Tm6 Tm 0.75198 0.91732 0.58665 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.17123 0.82877 1.00000
  In2 In 0.00000 0.33407 0.66593 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 1.00000 0.66593 0.33407 1.00000
  In5 In 0.50000 0.82877 0.17123 1.00000
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