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Tm3(ZnSn)2

Alexandria ALEX

Alex-ID: agm009582575 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(ZnSn)2
Alex-ID
agm009582575
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
163.86
ų
Cell a
6.0297
Å
Cell b
6.0297
Å
Cell c
7.3512
Å
α angle
82.32
°
β angle
82.32
°
γ angle
38.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ZnSn)2
Tm
3.00 · 42.9%
Zn
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
-0.3653
eV/atom
Corrected total energy
-26.5336
eV
Raw total energy
-26.5336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_95_spg12

Decomposition

Tm2Zn3Sn Tm5Sn4

Computed at

2024-04-06 15:00:37

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: agm009582575).

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 agm009582575
data_agm009582575
_cell_length_a     6.02975
_cell_length_b     6.02975
_cell_length_c     7.35117
_cell_angle_alpha  82.31965
_cell_angle_beta   82.31965
_cell_angle_gamma  38.26522
_cell_volume       163.85828
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.36540 0.36540 0.42041 1.00000
  Tm3 Tm 0.63460 0.63460 0.57959 1.00000
  Zn1 Zn 0.20672 0.20672 0.86299 1.00000
  Zn2 Zn 0.79328 0.79328 0.13701 1.00000
  Sn1 Sn 0.10849 0.10849 0.26224 1.00000
  Sn2 Sn 0.89151 0.89151 0.73776 1.00000
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