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TmCu3Sn2

Alexandria ALEX

Alex-ID: agm034750121 · Space group: C2/m (#12)

Basic Information

Formula
TmCu3Sn2
Alex-ID
agm034750121
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.06
ų
Cell a
8.9702
Å
Cell b
8.9702
Å
Cell c
9.0868
Å
α angle
91.56
°
β angle
88.44
°
γ angle
152.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCu3Sn2
Tm
3.00 · 16.7%
Cu
9.00 · 50.0%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
-0.1687
eV/atom
Corrected total energy
-77.9081
eV
Raw total energy
-77.9081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
7.4486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5762_spg12

Decomposition

TmCuSn Sn Cu

Computed at

2025-04-13 22:48:44

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: agm034750121).

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 agm034750121
data_agm034750121
_cell_length_a     8.97023
_cell_length_b     8.97023
_cell_length_c     9.08683
_cell_angle_alpha  91.55950
_cell_angle_beta   88.44050
_cell_angle_gamma  152.18319
_cell_volume       341.06455
_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 0.20402 0.79598 0.25687 1.00000
  Tm2 Tm 0.79598 0.20402 0.74313 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00469 0.99531 0.83790 1.00000
  Cu2 Cu 0.99531 0.00469 0.16210 1.00000
  Cu3 Cu 0.22100 0.77900 0.92888 1.00000
  Cu4 Cu 0.77900 0.22100 0.07112 1.00000
  Cu5 Cu 0.58019 0.41981 0.71563 1.00000
  Cu6 Cu 0.41981 0.58019 0.28437 1.00000
  Cu7 Cu 0.50000 0.50000 0.00000 1.00000
  Cu8 Cu 0.31905 0.68095 0.51272 1.00000
  Cu9 Cu 0.68095 0.31905 0.48728 1.00000
  Sn1 Sn 0.16999 0.83001 0.65246 1.00000
  Sn2 Sn 0.83001 0.16999 0.34754 1.00000
  Sn3 Sn 0.43037 0.56963 0.70953 1.00000
  Sn4 Sn 0.56963 0.43037 0.29047 1.00000
  Sn5 Sn 0.35901 0.64099 0.01387 1.00000
  Sn6 Sn 0.64099 0.35901 0.98613 1.00000
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