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Ho6Tm12Sc

Alexandria ALEX

Alex-ID: agm006114906 · Space group: R-3m (#166)

Basic Information

Formula
Ho6Tm12Sc
Alex-ID
agm006114906
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
596.68
ų
Cell a
8.5204
Å
Cell b
8.5204
Å
Cell c
8.5204
Å
α angle
98.36
°
β angle
98.36
°
γ angle
98.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tm12Sc
Ho
6.00 · 31.6%
Tm
12.00 · 63.2%
Sc
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2332
eV/atom
Formation energy
0.2254
eV/atom
Corrected total energy
-83.1782
eV
Raw total energy
-83.1782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.2663
Total magnetisation
-0.0063
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

HoTm2 Sc

Computed at

2023-08-26 13:17:42.436473

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: agm006114906).

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 agm006114906
data_agm006114906
_cell_length_a     8.52041
_cell_length_b     8.52041
_cell_length_c     8.52041
_cell_angle_alpha  98.35662
_cell_angle_beta   98.35662
_cell_angle_gamma  98.35661
_cell_volume       596.67562
_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 0.90319 0.33826 0.90319 1.00000
  Ho2 Ho 0.90319 0.90319 0.33826 1.00000
  Ho3 Ho 0.33826 0.90319 0.90319 1.00000
  Ho4 Ho 0.09681 0.09681 0.66174 1.00000
  Ho5 Ho 0.09681 0.66174 0.09681 1.00000
  Ho6 Ho 0.66174 0.09681 0.09681 1.00000
  Tm1 Tm 0.75701 0.24299 0.50000 1.00000
  Tm2 Tm 0.35367 0.08295 0.35367 1.00000
  Tm3 Tm 0.35367 0.35367 0.08295 1.00000
  Tm4 Tm 0.91705 0.64633 0.64633 1.00000
  Tm5 Tm 0.64633 0.64633 0.91705 1.00000
  Tm6 Tm 0.64633 0.91705 0.64633 1.00000
  Tm7 Tm 0.50000 0.75701 0.24299 1.00000
  Tm8 Tm 0.24299 0.50000 0.75701 1.00000
  Tm9 Tm 0.24299 0.75701 0.50000 1.00000
  Tm10 Tm 0.50000 0.24299 0.75701 1.00000
  Tm11 Tm 0.75701 0.50000 0.24299 1.00000
  Tm12 Tm 0.08295 0.35367 0.35367 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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