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Th5Sb4Te

Alexandria ALEX

Alex-ID: agm006100709 · Space group: I4/m (#87)

Basic Information

Formula
Th5Sb4Te
Alex-ID
agm006100709
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
322.12
ų
Cell a
6.3663
Å
Cell b
7.7930
Å
Cell c
7.7930
Å
α angle
80.40
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Sb4Te
Th
5.00 · 50.0%
Sb
4.00 · 40.0%
Te
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.9317
eV/atom
Corrected total energy
-66.0601
eV
Raw total energy
-66.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Th6SbTe5 ThSb

Computed at

2023-10-17 23:49:31

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: agm006100709).

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 agm006100709
data_agm006100709
_cell_length_a     6.36632
_cell_length_b     7.79297
_cell_length_c     7.79297
_cell_angle_alpha  80.39562
_cell_angle_beta   65.89152
_cell_angle_gamma  65.89151
_cell_volume       322.12230
_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 0.90098 0.40340 0.79641 1.00000
  Th2 Th 0.30438 0.79641 0.59660 1.00000
  Th3 Th 0.69739 0.20359 0.40340 1.00000
  Th4 Th 0.10079 0.59660 0.20359 1.00000
  Th5 Th 0.50159 1.00000 1.00000 1.00000
  Sb1 Sb 0.39943 0.40050 0.80243 1.00000
  Sb2 Sb 0.79993 0.80243 0.59950 1.00000
  Sb3 Sb 0.20185 0.19757 0.40050 1.00000
  Sb4 Sb 0.60236 0.59950 0.19757 1.00000
  Te1 Te 0.00161 1.00000 1.00000 1.00000
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