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Tm2(ZrSn)3

Alexandria ALEX

Alex-ID: agm009854545 · Space group: Amm2 (#38)

Basic Information

Formula
Tm2(ZrSn)3
Alex-ID
agm009854545
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
389.79
ų
Cell a
8.6966
Å
Cell b
8.6966
Å
Cell c
5.9706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2(ZrSn)3
Tm
4.00 · 25.0%
Zr
6.00 · 37.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.6244
eV/atom
Corrected total energy
-103.1817
eV
Raw total energy
-103.1817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
12.5237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1761_spg38

Decomposition

Tm3Zr2Sn3 Zr5Sn3

Computed at

2024-04-06 15:06:59

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: agm009854545).

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 agm009854545
data_agm009854545
_cell_length_a     8.69658
_cell_length_b     8.69658
_cell_length_c     5.97062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.32139
_cell_volume       389.79009
_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 0.23826 0.23826 0.00000 1.00000
  Tm2 Tm 0.00077 0.75823 0.00000 1.00000
  Tm3 Tm 0.75823 0.00077 0.00000 1.00000
  Tm4 Tm 0.76574 0.76574 0.50000 1.00000
  Zr1 Zr 0.00122 0.24849 0.50000 1.00000
  Zr2 Zr 0.24849 0.00122 0.50000 1.00000
  Zr3 Zr 0.66496 0.33123 0.25144 1.00000
  Zr4 Zr 0.33123 0.66496 0.25144 1.00000
  Zr5 Zr 0.33123 0.66496 0.74856 1.00000
  Zr6 Zr 0.66496 0.33123 0.74856 1.00000
  Sn1 Sn 0.60056 0.60056 0.00000 1.00000
  Sn2 Sn 0.99908 0.39737 0.00000 1.00000
  Sn3 Sn 0.39737 0.99908 0.00000 1.00000
  Sn4 Sn 0.39079 0.39079 0.50000 1.00000
  Sn5 Sn 0.00163 0.60549 0.50000 1.00000
  Sn6 Sn 0.60549 0.00163 0.50000 1.00000
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