Navigation

HEAS Data Platform · Materials Science Database

Th4SnSb3

Alexandria ALEX

Alex-ID: agm006013103 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th4SnSb3
Alex-ID
agm006013103
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
260.24
ų
Cell a
4.5130
Å
Cell b
7.8198
Å
Cell c
7.8198
Å
α angle
109.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4SnSb3
Sb
3.00 · 37.5%
Sn
1.00 · 12.5%
Th
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.8098
eV/atom
Corrected total energy
-52.5378
eV
Raw total energy
-52.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

ThSn2 Th5Sn4 ThSb

Computed at

2023-10-06 01:47:28.187884

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: agm006013103).

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 agm006013103
data_agm006013103
_cell_length_a     4.51301
_cell_length_b     7.81981
_cell_length_c     7.81981
_cell_angle_alpha  109.43764
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.23893
_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
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.24815 0.24815 1.00000
  Th2 Th 0.50000 0.75090 0.24910 1.00000
  Th3 Th 0.00000 0.75185 0.75185 1.00000
  Th4 Th 0.50000 0.24910 0.75090 1.00000
Get direct link