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Th5SnSb5

Alexandria ALEX

Alex-ID: agm003673059 · Space group: C2/m (#12)

Basic Information

Formula
Th5SnSb5
Alex-ID
agm003673059
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.52
ų
Cell a
6.3731
Å
Cell b
7.7805
Å
Cell c
8.9997
Å
α angle
106.64
°
β angle
90.00
°
γ angle
114.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5SnSb5
Th
5.00 · 45.5%
Sn
1.00 · 9.1%
Sb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-0.6940
eV/atom
Corrected total energy
-69.3608
eV
Raw total energy
-69.3608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

ThSn2 Th3Sb4 ThSb

Computed at

2022-04-09 17:35:47.552064

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: agm003673059).

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 agm003673059
data_agm003673059
_cell_length_a     6.37308
_cell_length_b     7.78047
_cell_length_c     8.99970
_cell_angle_alpha  106.64459
_cell_angle_beta   90.00000
_cell_angle_gamma  114.17697
_cell_volume       386.52486
_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 0.83458 0.66916 0.17215 1.00000
  Th2 Th 0.83391 0.66782 0.66318 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
  Th4 Th 0.16609 0.33218 0.33682 1.00000
  Th5 Th 0.16542 0.33084 0.82785 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.66288 0.32575 0.33720 1.00000
  Sb2 Sb 0.66568 0.33135 0.83022 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.33432 0.66865 0.16978 1.00000
  Sb5 Sb 0.33712 0.67425 0.66280 1.00000
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