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Th5ScSb5

Alexandria ALEX

Alex-ID: agm003673893 · Space group: C2/m (#12)

Basic Information

Formula
Th5ScSb5
Alex-ID
agm003673893
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.71
ų
Cell a
6.2480
Å
Cell b
7.5877
Å
Cell c
8.7297
Å
α angle
107.63
°
β angle
90.00
°
γ angle
114.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5ScSb5
Th
5.00 · 45.5%
Sc
1.00 · 9.1%
Sb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-0.6633
eV/atom
Corrected total energy
-71.3521
eV
Raw total energy
-71.3521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
10.0898
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

ThScSb ThSb

Computed at

2022-04-09 16:48:19.970738

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: agm003673893).

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 agm003673893
data_agm003673893
_cell_length_a     6.24798
_cell_length_b     7.58775
_cell_length_c     8.72975
_cell_angle_alpha  107.63284
_cell_angle_beta   90.00000
_cell_angle_gamma  114.31263
_cell_volume       355.71146
_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 0.67184 0.34369 0.34156 1.00000
  Th2 Th 0.64988 0.29975 0.79782 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.35012 0.70025 0.20218 1.00000
  Th5 Th 0.32816 0.65631 0.65844 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.82950 0.65899 0.14502 1.00000
  Sb2 Sb 0.84198 0.68395 0.68524 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.15802 0.31605 0.31476 1.00000
  Sb5 Sb 0.17050 0.34101 0.85498 1.00000
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