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Tm2In3Sn

Alexandria ALEX

Alex-ID: agm033296288 · Space group: Cmmm (#65)

Basic Information

Formula
Tm2In3Sn
Alex-ID
agm033296288
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
150.41
ų
Cell a
7.3842
Å
Cell b
7.3842
Å
Cell c
4.7003
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2In3Sn
Tm
2.00 · 33.3%
In
3.00 · 50.0%
Sn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.4124
eV/atom
Corrected total energy
-23.7293
eV
Raw total energy
-23.7293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

Tm11Sn10 TmIn3 TmSn2

Computed at

2025-04-13 16:11:03

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: agm033296288).

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 agm033296288
data_agm033296288
_cell_length_a     7.38424
_cell_length_b     7.38424
_cell_length_c     4.70032
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.06466
_cell_volume       150.41203
_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 0.34666 0.65334 0.00000 1.00000
  Tm2 Tm 0.65334 0.34666 0.00000 1.00000
  In1 In 0.82280 0.17720 0.50000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.17720 0.82280 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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