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ScTa6Cl18

Alexandria ALEX

Alex-ID: agm008291745 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
ScTa6Cl18
Alex-ID
agm008291745
Elements
3
Sites
25
Space group
R-3 (#148)
Crystal system
trigonal
Volume
656.91
ų
Cell a
10.0171
Å
Cell b
10.0171
Å
Cell c
10.0171
Å
α angle
56.72
°
β angle
56.72
°
γ angle
56.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTa6Cl18
Sc
1.00 · 4.0%
Ta
6.00 · 24.0%
Cl
18.00 · 72.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.8400
eV/atom
Corrected total energy
-146.0171
eV
Raw total energy
-146.0171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8451
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C18_4_spg148

Decomposition

Ta2Cl5 ScCl3

Computed at

2024-12-23 00:08:34

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: agm008291745).

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 agm008291745
data_agm008291745
_cell_length_a     10.01705
_cell_length_b     10.01705
_cell_length_c     10.01705
_cell_angle_alpha  56.72000
_cell_angle_beta   56.72000
_cell_angle_gamma  56.72000
_cell_volume       656.90514
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.59867 0.69421 0.35006 1.00000
  Ta2 Ta 0.64994 0.40133 0.30579 1.00000
  Ta3 Ta 0.30579 0.64994 0.40133 1.00000
  Ta4 Ta 0.69421 0.35006 0.59867 1.00000
  Ta5 Ta 0.35006 0.59867 0.69421 1.00000
  Ta6 Ta 0.40133 0.30579 0.64994 1.00000
  Cl1 Cl 0.43873 0.84270 0.55226 1.00000
  Cl2 Cl 0.78627 0.61615 0.09451 1.00000
  Cl3 Cl 0.09451 0.78627 0.61615 1.00000
  Cl4 Cl 0.61615 0.09451 0.78627 1.00000
  Cl5 Cl 0.21373 0.38385 0.90549 1.00000
  Cl6 Cl 0.90549 0.21373 0.38385 1.00000
  Cl7 Cl 0.27801 0.05321 0.84210 1.00000
  Cl8 Cl 0.05321 0.84210 0.27801 1.00000
  Cl9 Cl 0.84210 0.27801 0.05321 1.00000
  Cl10 Cl 0.72199 0.94679 0.15790 1.00000
  Cl11 Cl 0.94679 0.15790 0.72199 1.00000
  Cl12 Cl 0.15790 0.72199 0.94679 1.00000
  Cl13 Cl 0.44774 0.56127 0.15730 1.00000
  Cl14 Cl 0.84270 0.55226 0.43873 1.00000
  Cl15 Cl 0.55226 0.43873 0.84270 1.00000
  Cl16 Cl 0.56127 0.15730 0.44774 1.00000
  Cl17 Cl 0.15730 0.44774 0.56127 1.00000
  Cl18 Cl 0.38385 0.90549 0.21373 1.00000
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