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Ho2ThTc9

Alexandria ALEX

Alex-ID: agm005947656 · Space group: R-3m (#166)

Basic Information

Formula
Ho2ThTc9
Alex-ID
agm005947656
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.69
ų
Cell a
5.3451
Å
Cell b
5.3451
Å
Cell c
9.3619
Å
α angle
73.41
°
β angle
73.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2ThTc9
Ho
2.00 · 16.7%
Th
1.00 · 8.3%
Tc
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-110.6322
eV
Raw total energy
-110.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

ThTc2 Tc HoTc2

Computed at

2023-07-24 14:51:24.477388

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: agm005947656).

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 agm005947656
data_agm005947656
_cell_length_a     5.34510
_cell_length_b     5.34510
_cell_length_c     9.36192
_cell_angle_alpha  73.41182
_cell_angle_beta   73.41185
_cell_angle_gamma  59.99979
_cell_volume       218.68805
_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 0.85650 0.85650 0.43051 1.00000
  Ho2 Ho 0.14350 0.14350 0.56949 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66205 0.66205 0.01384 1.00000
  Tc2 Tc 0.33795 0.33795 0.98616 1.00000
  Tc3 Tc 0.50000 0.50000 0.50000 1.00000
  Tc4 Tc 0.41070 0.41070 0.25295 1.00000
  Tc5 Tc 0.92565 0.41070 0.25296 1.00000
  Tc6 Tc 0.41070 0.92565 0.25296 1.00000
  Tc7 Tc 0.58930 0.58930 0.74705 1.00000
  Tc8 Tc 0.58930 0.07435 0.74704 1.00000
  Tc9 Tc 0.07435 0.58930 0.74704 1.00000
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