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Ho3Th5Sc4

Alexandria ALEX

Alex-ID: agm005695767 · Space group: P-1 (#2)

Basic Information

Formula
Ho3Th5Sc4
Alex-ID
agm005695767
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.17
ų
Cell a
6.0214
Å
Cell b
9.0853
Å
Cell c
15.1743
Å
α angle
151.58
°
β angle
101.26
°
γ angle
90.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Th5Sc4
Ho
3.00 · 25.0%
Th
5.00 · 41.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1818
eV/atom
Formation energy
0.1730
eV/atom
Corrected total energy
-74.0977
eV
Raw total energy
-74.0977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7799
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4C5_132_spg2

Decomposition

HoTh Th Sc

Computed at

2023-06-29 13:41:50.008489

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: agm005695767).

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 agm005695767
data_agm005695767
_cell_length_a     6.02139
_cell_length_b     9.08527
_cell_length_c     15.17430
_cell_angle_alpha  151.58021
_cell_angle_beta   101.25845
_cell_angle_gamma  90.19570
_cell_volume       359.17308
_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 0.75302 0.39066 0.50895 1.00000
  Ho2 Ho 0.00000 0.00000 0.50000 1.00000
  Ho3 Ho 0.24698 0.60934 0.49105 1.00000
  Th1 Th 0.37554 0.65997 0.75772 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.53097 0.37268 0.03008 1.00000
  Th4 Th 0.46903 0.62732 0.96992 1.00000
  Th5 Th 0.62446 0.34003 0.24228 1.00000
  Sc1 Sc 0.88961 0.12369 0.76863 1.00000
  Sc2 Sc 0.96100 0.76009 0.94901 1.00000
  Sc3 Sc 0.03900 0.23991 0.05099 1.00000
  Sc4 Sc 0.11039 0.87631 0.23137 1.00000
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