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Ho6Tm12Mg

Alexandria ALEX

Alex-ID: agm006115035 · Space group: R-3m (#166)

Basic Information

Formula
Ho6Tm12Mg
Alex-ID
agm006115035
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
594.84
ų
Cell a
8.4936
Å
Cell b
8.4936
Å
Cell c
8.4936
Å
α angle
97.63
°
β angle
97.63
°
γ angle
97.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Tm12Mg
Ho
6.00 · 31.6%
Tm
12.00 · 63.2%
Mg
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1637
eV/atom
Formation energy
0.1464
eV/atom
Corrected total energy
-79.9420
eV
Raw total energy
-79.9420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
32.2827
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

HoTm2 HoTm5 Ho2Mg

Computed at

2023-08-25 23:48:25.731764

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: agm006115035).

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 agm006115035
data_agm006115035
_cell_length_a     8.49360
_cell_length_b     8.49360
_cell_length_c     8.49360
_cell_angle_alpha  97.62920
_cell_angle_beta   97.62920
_cell_angle_gamma  97.62921
_cell_volume       594.84309
_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 0.13748 0.13770 0.40988 1.00000
  Ho2 Ho 0.86230 0.59012 0.86252 1.00000
  Ho3 Ho 0.59012 0.86252 0.86230 1.00000
  Ho4 Ho 0.86252 0.86230 0.59012 1.00000
  Ho5 Ho 0.13770 0.40988 0.13748 1.00000
  Ho6 Ho 0.40988 0.13748 0.13770 1.00000
  Tm1 Tm 0.59347 0.16576 0.59345 1.00000
  Tm2 Tm 0.16576 0.59345 0.59347 1.00000
  Tm3 Tm 0.59345 0.59347 0.16576 1.00000
  Tm4 Tm 0.40653 0.83424 0.40655 1.00000
  Tm5 Tm 0.83424 0.40655 0.40653 1.00000
  Tm6 Tm 0.40655 0.40653 0.83424 1.00000
  Tm7 Tm 0.26124 0.00004 0.73866 1.00000
  Tm8 Tm 0.26134 0.73876 0.99996 1.00000
  Tm9 Tm 0.99996 0.26134 0.73876 1.00000
  Tm10 Tm 0.73876 0.99996 0.26134 1.00000
  Tm11 Tm 0.73866 0.26124 0.00004 1.00000
  Tm12 Tm 0.00004 0.73866 0.26124 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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