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Ho8Th4Sc

Alexandria ALEX

Alex-ID: agm006089062 · Space group: R-3m (#166)

Basic Information

Formula
Ho8Th4Sc
Alex-ID
agm006089062
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
407.29
ų
Cell a
7.3418
Å
Cell b
7.3418
Å
Cell c
9.7001
Å
α angle
90.00
°
β angle
112.23
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Th4Sc
Ho
8.00 · 61.5%
Th
4.00 · 30.8%
Sc
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
0.1915
eV/atom
Corrected total energy
-70.1593
eV
Raw total energy
-70.1593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

Ho2Th Sc

Computed at

2023-08-30 19:39:17.082548

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: agm006089062).

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 agm006089062
data_agm006089062
_cell_length_a     7.34178
_cell_length_b     7.34185
_cell_length_c     9.70010
_cell_angle_alpha  90.00023
_cell_angle_beta   112.23494
_cell_angle_gamma  120.00048
_cell_volume       407.29180
_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 0.55840 0.77920 0.33762 1.00000
  Ho2 Ho 0.44160 0.22080 0.66238 1.00000
  Ho3 Ho 0.50591 0.25295 0.31369 1.00000
  Ho4 Ho 0.93928 0.19223 0.68632 1.00000
  Ho5 Ho 0.49409 0.74705 0.68631 1.00000
  Ho6 Ho 0.93928 0.74705 0.68632 1.00000
  Ho7 Ho 0.06072 0.25295 0.31368 1.00000
  Ho8 Ho 0.06072 0.80777 0.31368 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
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