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Th5Sn2Os

Alexandria ALEX

Alex-ID: agm003473371 · Space group: Cmcm (#63)

Basic Information

Formula
Th5Sn2Os
Alex-ID
agm003473371
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
580.69
ų
Cell a
5.7408
Å
Cell b
8.5289
Å
Cell c
12.5944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Sn2Os
Th
10.00 · 62.5%
Sn
4.00 · 25.0%
Os
2.00 · 12.5%

Energy & Stability

Energy above hull
0.5743
eV/atom
Formation energy
0.1065
eV/atom
Corrected total energy
-110.9906
eV
Raw total energy
-110.9906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
24.2092
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C5_468_spg63

Decomposition

Th3Sn2 Th7Os3 Th5Sn4

Computed at

2022-02-23 04:17:28.326875

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: agm003473371).

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 agm003473371
data_agm003473371
_cell_length_a     5.74084
_cell_length_b     8.52891
_cell_length_c     12.59444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.66694
_cell_volume       580.68978
_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
  Th1 Th 0.93188 0.86376 0.90077 1.00000
  Th2 Th 0.93188 0.86376 0.59923 1.00000
  Th3 Th 0.29948 0.59896 0.43876 1.00000
  Th4 Th 0.29948 0.59896 0.06124 1.00000
  Th5 Th 0.68408 0.36815 0.25000 1.00000
  Th6 Th 0.31592 0.63185 0.75000 1.00000
  Th7 Th 0.70052 0.40104 0.56124 1.00000
  Th8 Th 0.70052 0.40104 0.93876 1.00000
  Th9 Th 0.06812 0.13624 0.09923 1.00000
  Th10 Th 0.06812 0.13624 0.40077 1.00000
  Sn1 Sn 0.86548 0.73096 0.36713 1.00000
  Sn2 Sn 0.86548 0.73096 0.13287 1.00000
  Sn3 Sn 0.13452 0.26904 0.63287 1.00000
  Sn4 Sn 0.13452 0.26904 0.86713 1.00000
  Os1 Os 0.80864 0.61728 0.75000 1.00000
  Os2 Os 0.19136 0.38272 0.25000 1.00000
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