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HEAS Data Platform · Materials Science Database

Th2Sc(CoSi)6

Alexandria ALEX

Alex-ID: agm020374754 · Space group: I4/mmm (#139)

Basic Information

Formula
Th2Sc(CoSi)6
Alex-ID
agm020374754
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
226.18
ų
Cell a
14.7787
Å
Cell b
14.7787
Å
Cell c
14.7787
Å
α angle
164.65
°
β angle
164.65
°
γ angle
21.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Sc(CoSi)6
Th
2.00 · 13.3%
Sc
1.00 · 6.7%
Co
6.00 · 40.0%
Si
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
-0.7705
eV/atom
Corrected total energy
-108.0145
eV
Raw total energy
-108.0145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1674
Total magnetisation
1.7194
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Th(CoSi)2 Sc(CoSi)2

Computed at

2025-03-13 02:10:54

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: agm020374754).

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 agm020374754
data_agm020374754
_cell_length_a     14.77871
_cell_length_b     14.77871
_cell_length_c     14.77871
_cell_angle_alpha  164.64875
_cell_angle_beta   164.64875
_cell_angle_gamma  21.77589
_cell_volume       226.18466
_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 0.33499 0.33499 0.00000 1.00000
  Th2 Th 0.66501 0.66501 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.92008 0.42008 0.50000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Co3 Co 0.57992 0.07992 0.50000 1.00000
  Co4 Co 0.42008 0.92008 0.50000 1.00000
  Co5 Co 0.75000 0.25000 0.50000 1.00000
  Co6 Co 0.07992 0.57992 0.50000 1.00000
  Si1 Si 0.45923 0.45923 0.00000 1.00000
  Si2 Si 0.79008 0.79008 0.00000 1.00000
  Si3 Si 0.11944 0.11944 0.00000 1.00000
  Si4 Si 0.88056 0.88056 0.00000 1.00000
  Si5 Si 0.20992 0.20992 0.00000 1.00000
  Si6 Si 0.54077 0.54077 0.00000 1.00000
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