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HoTh2Sc9

Alexandria ALEX

Alex-ID: agm005877875 · Space group: P4/mmm (#123)

Basic Information

Formula
HoTh2Sc9
Alex-ID
agm005877875
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
314.91
ų
Cell a
4.7068
Å
Cell b
4.7068
Å
Cell c
14.2151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTh2Sc9
Ho
1.00 · 8.3%
Th
2.00 · 16.7%
Sc
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-75.9618
eV
Raw total energy
-75.9618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

HoTh Th Sc

Computed at

2023-07-24 14:21:32.057602

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: agm005877875).

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 agm005877875
data_agm005877875
_cell_length_a     4.70675
_cell_length_b     4.70675
_cell_length_c     14.21509
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.91433
_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 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.33350 1.00000
  Th2 Th 0.00000 0.00000 0.66650 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.33279 1.00000
  Sc3 Sc 0.50000 0.50000 0.66721 1.00000
  Sc4 Sc 0.50000 0.00000 0.16759 1.00000
  Sc5 Sc 0.50000 0.00000 0.50000 1.00000
  Sc6 Sc 0.50000 0.00000 0.83241 1.00000
  Sc7 Sc 0.00000 0.50000 0.16759 1.00000
  Sc8 Sc 0.00000 0.50000 0.50000 1.00000
  Sc9 Sc 0.00000 0.50000 0.83241 1.00000
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