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Ho8Th3Sc2

Alexandria ALEX

Alex-ID: agm005606863 · Space group: C2/m (#12)

Basic Information

Formula
Ho8Th3Sc2
Alex-ID
agm005606863
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.67
ų
Cell a
10.2637
Å
Cell b
10.2637
Å
Cell c
6.2725
Å
α angle
80.13
°
β angle
80.13
°
γ angle
38.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Th3Sc2
Ho
8.00 · 61.5%
Th
3.00 · 23.1%
Sc
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2341
eV/atom
Formation energy
0.2242
eV/atom
Corrected total energy
-68.6438
eV
Raw total energy
-68.6438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
21.1110
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C8_459_spg12

Decomposition

Ho2Th Ho Sc

Computed at

2023-06-20 18:52:28.041990

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: agm005606863).

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 agm005606863
data_agm005606863
_cell_length_a     10.26374
_cell_length_b     10.26374
_cell_length_c     6.27250
_cell_angle_alpha  80.12684
_cell_angle_beta   80.12684
_cell_angle_gamma  38.51946
_cell_volume       404.67161
_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 0.56569 0.56569 0.08369 1.00000
  Ho2 Ho 0.43431 0.43431 0.91631 1.00000
  Ho3 Ho 0.16152 0.16152 0.20477 1.00000
  Ho4 Ho 0.83848 0.83848 0.79523 1.00000
  Ho5 Ho 0.08348 0.58056 0.30525 1.00000
  Ho6 Ho 0.58056 0.08348 0.30525 1.00000
  Ho7 Ho 0.41944 0.91652 0.69475 1.00000
  Ho8 Ho 0.91652 0.41944 0.69475 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.75801 0.24199 0.50000 1.00000
  Th3 Th 0.24199 0.75801 0.50000 1.00000
  Sc1 Sc 0.29437 0.29437 0.80792 1.00000
  Sc2 Sc 0.70563 0.70563 0.19208 1.00000
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