Navigation

HEAS Data Platform · Materials Science Database

Hf2ThSc6

Alexandria ALEX

Alex-ID: agm005659995 · Space group: C2/m (#12)

Basic Information

Formula
Hf2ThSc6
Alex-ID
agm005659995
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
440.20
ų
Cell a
5.6961
Å
Cell b
10.6765
Å
Cell c
10.6765
Å
α angle
97.15
°
β angle
118.89
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ThSc6
Hf
4.00 · 22.2%
Th
2.00 · 11.1%
Sc
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1821
eV/atom
Formation energy
0.1785
eV/atom
Corrected total energy
-127.4235
eV
Raw total energy
-127.4235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
35.2238
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2C6_1347_spg12

Decomposition

Sc Th Hf2Sc

Computed at

2023-07-09 09:24:43.453356

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: agm005659995).

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 agm005659995
data_agm005659995
_cell_length_a     5.69611
_cell_length_b     10.67651
_cell_length_c     10.67652
_cell_angle_alpha  97.15476
_cell_angle_beta   118.88600
_cell_angle_gamma  118.88599
_cell_volume       440.19986
_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
  Hf1 Hf 0.00158 0.34217 0.15786 1.00000
  Hf2 Hf 0.49842 0.84214 0.65783 1.00000
  Hf3 Hf 0.99842 0.65783 0.84214 1.00000
  Hf4 Hf 0.50158 0.15786 0.34217 1.00000
  Th1 Th 0.25000 0.75116 0.24884 1.00000
  Th2 Th 0.75000 0.24884 0.75116 1.00000
  Sc1 Sc 0.30828 0.33010 0.48744 1.00000
  Sc2 Sc 0.19172 0.51256 0.66990 1.00000
  Sc3 Sc 0.69172 0.66990 0.51256 1.00000
  Sc4 Sc 0.80828 0.48744 0.33010 1.00000
  Sc5 Sc 0.93022 0.08462 0.58609 1.00000
  Sc6 Sc 0.56978 0.41391 0.91538 1.00000
  Sc7 Sc 0.06978 0.91538 0.41391 1.00000
  Sc8 Sc 0.43022 0.58609 0.08462 1.00000
  Sc9 Sc 0.19453 0.16913 0.01373 1.00000
  Sc10 Sc 0.30547 0.98627 0.83087 1.00000
  Sc11 Sc 0.80547 0.83087 0.98627 1.00000
  Sc12 Sc 0.69453 0.01373 0.16913 1.00000
Get direct link