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Th(Sc4H3)2

Alexandria ALEX

Alex-ID: agm072016840 · Space group: R-3 (#148)

Basic Information

Formula
Th(Sc4H3)2
Alex-ID
agm072016840
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
237.62
ų
Cell a
6.2293
Å
Cell b
6.2293
Å
Cell c
6.2293
Å
α angle
95.88
°
β angle
95.88
°
γ angle
95.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Sc4H3)2
Th
1.00 · 6.7%
Sc
8.00 · 53.3%
H
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-0.3389
eV/atom
Corrected total energy
-82.5973
eV
Raw total energy
-82.5973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7238
Total magnetisation
1.6896
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

ScH2 Th Sc

Computed at

2024-10-06 09:28:56.114886

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: agm072016840).

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 agm072016840
data_agm072016840
_cell_length_a     6.22925
_cell_length_b     6.22925
_cell_length_c     6.22925
_cell_angle_alpha  95.88121
_cell_angle_beta   95.88121
_cell_angle_gamma  95.88121
_cell_volume       237.61554
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.66245 0.66245 0.66245 1.00000
  Sc2 Sc 0.33755 0.33755 0.33755 1.00000
  Sc3 Sc 0.23557 0.52146 0.90174 1.00000
  Sc4 Sc 0.52146 0.90174 0.23557 1.00000
  Sc5 Sc 0.90174 0.23557 0.52146 1.00000
  Sc6 Sc 0.76443 0.47854 0.09826 1.00000
  Sc7 Sc 0.47854 0.09826 0.76443 1.00000
  Sc8 Sc 0.09826 0.76443 0.47854 1.00000
  H1 H 0.83065 0.52693 0.42958 1.00000
  H2 H 0.52693 0.42958 0.83065 1.00000
  H3 H 0.42958 0.83065 0.52693 1.00000
  H4 H 0.16935 0.47307 0.57042 1.00000
  H5 H 0.47307 0.57042 0.16935 1.00000
  H6 H 0.57042 0.16935 0.47307 1.00000
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