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Th6In2SbSe3

Alexandria ALEX

Alex-ID: agm017169548 · Space group: Cmmm (#65)

Basic Information

Formula
Th6In2SbSe3
Alex-ID
agm017169548
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
319.84
ų
Cell a
8.1524
Å
Cell b
8.1524
Å
Cell c
8.1552
Å
α angle
89.99
°
β angle
89.99
°
γ angle
36.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6In2SbSe3
Th
6.00 · 50.0%
In
2.00 · 16.7%
Sb
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-0.8822
eV/atom
Corrected total energy
-75.2539
eV
Raw total energy
-75.2539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2119
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Th2SbSe Th5In3Se ThSe Th3In5

Computed at

2024-09-21 22:26:32.506055

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: agm017169548).

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 agm017169548
data_agm017169548
_cell_length_a     8.15237
_cell_length_b     8.15237
_cell_length_c     8.15522
_cell_angle_alpha  89.98561
_cell_angle_beta   89.98561
_cell_angle_gamma  36.16511
_cell_volume       319.84493
_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 0.33392 0.33392 0.77183 1.00000
  Th2 Th 0.66599 0.66599 0.77170 1.00000
  Th3 Th 0.66608 0.66608 0.22817 1.00000
  Th4 Th 0.99996 0.99996 0.76096 1.00000
  Th5 Th 0.00004 0.00004 0.23904 1.00000
  Th6 Th 0.33401 0.33401 0.22830 1.00000
  In1 In 0.82413 0.82413 0.49994 1.00000
  In2 In 0.17587 0.17587 0.50006 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83326 0.83326 0.00001 1.00000
  Se3 Se 0.16674 0.16674 0.99999 1.00000
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