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Tm2SnO6

Alexandria ALEX

Alex-ID: agm097709909 · Space group: Pm (#6)

Basic Information

Formula
Tm2SnO6
Alex-ID
agm097709909
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
124.39
ų
Cell a
3.7451
Å
Cell b
4.0286
Å
Cell c
8.2591
Å
α angle
93.39
°
β angle
89.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2SnO6
Tm
2.00 · 22.2%
Sn
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
-2.8766
eV/atom
Corrected total energy
-68.5843
eV
Raw total energy
-64.3706
eV

Electronic Structure

Indirect band gap
2.0785
eV
Direct band gap
2.3150
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1686_spg25

Decomposition

SnO2 TmO2

Computed at

2025-04-07 04:37:27

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: agm097709909).

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 agm097709909
data_agm097709909
_cell_length_a     3.74509
_cell_length_b     4.02857
_cell_length_c     8.25910
_cell_angle_alpha  93.38551
_cell_angle_beta   89.91290
_cell_angle_gamma  89.99690
_cell_volume       124.39033
_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 0.99935 0.83473 0.01101 1.00000
  Tm2 Tm 0.00239 0.30172 0.35873 1.00000
  Sn1 Sn 0.50025 0.34271 0.75420 1.00000
  O1 O 0.49925 0.50581 0.03902 1.00000
  O2 O 0.50117 0.32064 0.51226 1.00000
  O3 O 0.49998 0.85277 0.81729 1.00000
  O4 O 0.49825 0.21861 0.14472 1.00000
  O5 O 0.99994 0.33510 0.84193 1.00000
  O6 O 0.99941 0.78792 0.27084 1.00000
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