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Ho2Th6Sc

Alexandria ALEX

Alex-ID: agm005772339 · Space group: C2/c (#15)

Basic Information

Formula
Ho2Th6Sc
Alex-ID
agm005772339
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
576.49
ų
Cell a
6.4671
Å
Cell b
9.6375
Å
Cell c
9.6375
Å
α angle
75.58
°
β angle
83.92
°
γ angle
83.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Th6Sc
Ho
4.00 · 22.2%
Th
12.00 · 66.7%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2147
eV/atom
Formation energy
0.2068
eV/atom
Corrected total energy
-116.3225
eV
Raw total energy
-116.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
27.6647
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1438_spg15

Decomposition

HoTh Th Sc

Computed at

2023-07-09 12:52:58.851447

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: agm005772339).

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 agm005772339
data_agm005772339
_cell_length_a     6.46715
_cell_length_b     9.63747
_cell_length_c     9.63747
_cell_angle_alpha  75.57560
_cell_angle_beta   83.91856
_cell_angle_gamma  83.91856
_cell_volume       576.48849
_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
  Ho1 Ho 0.12596 0.72407 0.65926 1.00000
  Ho2 Ho 0.37404 0.34074 0.27593 1.00000
  Ho3 Ho 0.87404 0.27593 0.34074 1.00000
  Ho4 Ho 0.62596 0.65926 0.72407 1.00000
  Th1 Th 0.49288 0.66327 0.37637 1.00000
  Th2 Th 0.00712 0.62363 0.33673 1.00000
  Th3 Th 0.50712 0.33673 0.62363 1.00000
  Th4 Th 0.99288 0.37637 0.66327 1.00000
  Th5 Th 0.73798 0.93794 0.43694 1.00000
  Th6 Th 0.76202 0.56306 0.06206 1.00000
  Th7 Th 0.26202 0.06206 0.56306 1.00000
  Th8 Th 0.23798 0.43694 0.93794 1.00000
  Th9 Th 0.28027 0.76736 0.00513 1.00000
  Th10 Th 0.21973 0.99487 0.23264 1.00000
  Th11 Th 0.71973 0.23264 0.99487 1.00000
  Th12 Th 0.78027 0.00513 0.76736 1.00000
  Sc1 Sc 0.25000 0.11435 0.88565 1.00000
  Sc2 Sc 0.75000 0.88565 0.11435 1.00000
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