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Ho3(ThSc2)2

Alexandria ALEX

Alex-ID: agm005666446 · Space group: Pnnm (#58)

Basic Information

Formula
Ho3(ThSc2)2
Alex-ID
agm005666446
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
525.95
ų
Cell a
5.3873
Å
Cell b
6.6107
Å
Cell c
14.7681
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(ThSc2)2
Ho
6.00 · 33.3%
Th
4.00 · 22.2%
Sc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.1382
eV/atom
Corrected total energy
-105.3255
eV
Raw total energy
-105.3255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8751
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_794_spg58

Decomposition

Ho2Th HoTh Sc

Computed at

2023-06-28 06:58:55.088451

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: agm005666446).

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 agm005666446
data_agm005666446
_cell_length_a     5.38728
_cell_length_b     6.61068
_cell_length_c     14.76815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.94703
_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 0.00000 0.39112 0.83167 1.00000
  Ho2 Ho 0.50000 0.89112 0.66833 1.00000
  Ho3 Ho 0.00000 0.60888 0.16833 1.00000
  Ho4 Ho 0.50000 0.10888 0.33167 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  Ho6 Ho 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.84514 0.40699 1.00000
  Th2 Th 0.50000 0.34514 0.09301 1.00000
  Th3 Th 0.00000 0.15486 0.59301 1.00000
  Th4 Th 0.50000 0.65486 0.90699 1.00000
  Sc1 Sc 0.50000 0.13157 0.88021 1.00000
  Sc2 Sc 0.50000 0.86843 0.11979 1.00000
  Sc3 Sc 0.00000 0.09958 0.20777 1.00000
  Sc4 Sc 0.00000 0.36843 0.38021 1.00000
  Sc5 Sc 0.50000 0.59958 0.29223 1.00000
  Sc6 Sc 0.00000 0.90042 0.79223 1.00000
  Sc7 Sc 0.00000 0.63157 0.61979 1.00000
  Sc8 Sc 0.50000 0.40042 0.70777 1.00000
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