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Tm(Sn3Os2)2

Alexandria ALEX

Alex-ID: agm002243646 · Space group: I-42m (#121)

Basic Information

Formula
Tm(Sn3Os2)2
Alex-ID
agm002243646
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
237.77
ų
Cell a
6.8978
Å
Cell b
6.8978
Å
Cell c
6.9830
Å
α angle
119.60
°
β angle
119.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Sn3Os2)2
Tm
1.00 · 9.1%
Os
4.00 · 36.4%
Sn
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.0443
eV/atom
Corrected total energy
-73.8945
eV
Raw total energy
-73.8945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Tm5(Sn3Os)6 Os Sn

Computed at

2018-12-29 05:09:08

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: agm002243646).

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 agm002243646
data_agm002243646
_cell_length_a     6.89778
_cell_length_b     6.89778
_cell_length_c     6.98302
_cell_angle_alpha  119.59703
_cell_angle_beta   119.59703
_cell_angle_gamma  90.00000
_cell_volume       237.76764
_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 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.59540 0.25000 0.84535 1.00000
  Os2 Os 0.40456 0.40456 0.15471 1.00000
  Os3 Os 0.25000 0.59540 0.84535 1.00000
  Os4 Os 0.75001 0.75001 0.15460 1.00000
  Sn1 Sn 0.53331 0.88429 0.41759 1.00000
  Sn2 Sn 0.88429 0.53331 0.41759 1.00000
  Sn3 Sn 0.11568 0.11568 0.58233 1.00000
  Sn4 Sn 0.50000 0.00000 0.00000 1.00000
  Sn5 Sn 0.46665 0.46665 0.58240 1.00000
  Sn6 Sn 0.00000 0.50000 0.00000 1.00000
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