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Th6ScGe8

Alexandria ALEX

Alex-ID: agm072876089 · Space group: P-1 (#2)

Basic Information

Formula
Th6ScGe8
Alex-ID
agm072876089
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
364.55
ų
Cell a
6.2531
Å
Cell b
7.8323
Å
Cell c
8.6812
Å
α angle
108.47
°
β angle
108.25
°
γ angle
100.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6ScGe8
Th
6.00 · 40.0%
Sc
1.00 · 6.7%
Ge
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.6608
eV/atom
Corrected total energy
-97.7173
eV
Raw total energy
-97.7173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Th2Sc3Ge4 Th2Ge3 ThGe

Computed at

2024-10-07 07:38:15.000746

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: agm072876089).

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 agm072876089
data_agm072876089
_cell_length_a     6.25307
_cell_length_b     7.83230
_cell_length_c     8.68122
_cell_angle_alpha  108.46601
_cell_angle_beta   108.24899
_cell_angle_gamma  100.19408
_cell_volume       364.55285
_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 0.54706 0.25389 0.96533 1.00000
  Th2 Th 0.20642 0.97022 0.43784 1.00000
  Th3 Th 0.76932 0.51016 0.65951 1.00000
  Th4 Th 0.45294 0.74611 0.03467 1.00000
  Th5 Th 0.79358 0.02978 0.56216 1.00000
  Th6 Th 0.23068 0.48984 0.34049 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.74149 0.62073 0.32399 1.00000
  Ge2 Ge 0.25851 0.37927 0.67601 1.00000
  Ge3 Ge 0.15660 0.86458 0.74562 1.00000
  Ge4 Ge 0.45972 0.16461 0.27616 1.00000
  Ge5 Ge 0.95170 0.65394 0.06631 1.00000
  Ge6 Ge 0.84340 0.13542 0.25438 1.00000
  Ge7 Ge 0.54028 0.83539 0.72384 1.00000
  Ge8 Ge 0.04830 0.34606 0.93369 1.00000
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