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Ho2Th5Sc12

Alexandria ALEX

Alex-ID: agm005658040 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Th5Sc12
Alex-ID
agm005658040
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
527.21
ų
Cell a
8.5929
Å
Cell b
12.0954
Å
Cell c
8.2108
Å
α angle
134.55
°
β angle
90.00
°
γ angle
110.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Th5Sc12
Ho
2.00 · 10.5%
Th
5.00 · 26.3%
Sc
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
0.1531
eV/atom
Corrected total energy
-119.3378
eV
Raw total energy
-119.3378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
32.8966
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

HoTh Th Sc

Computed at

2023-06-26 07:17:42.385704

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: agm005658040).

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 agm005658040
data_agm005658040
_cell_length_a     8.59293
_cell_length_b     12.09542
_cell_length_c     8.21080
_cell_angle_alpha  134.55136
_cell_angle_beta   90.00000
_cell_angle_gamma  110.80658
_cell_volume       527.20795
_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 0.68386 0.00000 0.00000 1.00000
  Ho2 Ho 0.31614 0.00000 0.00000 1.00000
  Th1 Th 0.29307 0.58615 0.56495 1.00000
  Th2 Th 0.23424 0.46848 0.04153 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Th4 Th 0.76576 0.53152 0.95847 1.00000
  Th5 Th 0.70693 0.41385 0.43505 1.00000
  Sc1 Sc 0.91454 0.82909 0.95067 1.00000
  Sc2 Sc 0.18581 0.74842 0.08111 1.00000
  Sc3 Sc 0.56261 0.74842 0.08111 1.00000
  Sc4 Sc 0.02927 0.70329 0.45323 1.00000
  Sc5 Sc 0.67402 0.70329 0.45323 1.00000
  Sc6 Sc 0.44261 0.88522 0.54865 1.00000
  Sc7 Sc 0.55739 0.11478 0.45135 1.00000
  Sc8 Sc 0.97073 0.29671 0.54677 1.00000
  Sc9 Sc 0.32598 0.29671 0.54677 1.00000
  Sc10 Sc 0.81419 0.25158 0.91889 1.00000
  Sc11 Sc 0.43739 0.25158 0.91889 1.00000
  Sc12 Sc 0.08546 0.17091 0.04933 1.00000
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