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Ho2(ThSc2)3

Alexandria ALEX

Alex-ID: agm005606099 · Space group: C2/m (#12)

Basic Information

Formula
Ho2(ThSc2)3
Alex-ID
agm005606099
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.44
ų
Cell a
5.9256
Å
Cell b
5.9285
Å
Cell c
10.8452
Å
α angle
84.76
°
β angle
79.47
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2(ThSc2)3
Ho
2.00 · 18.2%
Th
3.00 · 27.3%
Sc
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2206
eV/atom
Formation energy
0.2142
eV/atom
Corrected total energy
-67.0574
eV
Raw total energy
-67.0574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
14.9872
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

HoTh Th Sc

Computed at

2023-06-12 22:10:01.930181

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: agm005606099).

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 agm005606099
data_agm005606099
_cell_length_a     5.92562
_cell_length_b     5.92848
_cell_length_c     10.84519
_cell_angle_alpha  84.75762
_cell_angle_beta   79.46556
_cell_angle_gamma  60.01594
_cell_volume       324.43817
_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 0.16632 0.66736 0.50000 1.00000
  Ho2 Ho 0.83368 0.33264 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.33342 0.33315 0.00000 1.00000
  Th3 Th 0.66658 0.66685 0.00000 1.00000
  Sc1 Sc 0.41546 0.67027 0.75250 1.00000
  Sc2 Sc 0.74571 0.00000 0.75276 1.00000
  Sc3 Sc 0.08573 0.32973 0.75250 1.00000
  Sc4 Sc 0.25429 0.00000 0.24724 1.00000
  Sc5 Sc 0.58454 0.32973 0.24750 1.00000
  Sc6 Sc 0.91427 0.67027 0.24750 1.00000
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