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Dy6Ho12Tm

Alexandria ALEX

Alex-ID: agm003687014 · Space group: R-3 (#148)

Basic Information

Formula
Dy6Ho12Tm
Alex-ID
agm003687014
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
603.01
ų
Cell a
8.4520
Å
Cell b
8.4520
Å
Cell c
8.4520
Å
α angle
88.32
°
β angle
88.32
°
γ angle
88.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ho12Tm
Dy
6.00 · 31.6%
Ho
12.00 · 63.2%
Tm
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
0.1594
eV/atom
Corrected total energy
-84.0075
eV
Raw total energy
-84.0075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.6909
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

AB6C12_24_spg148

Decomposition

Dy5Ho HoTm5 Dy2Ho7

Computed at

2022-04-12 20:31:50.981508

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: agm003687014).

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 agm003687014
data_agm003687014
_cell_length_a     8.45196
_cell_length_b     8.45196
_cell_length_c     8.45196
_cell_angle_alpha  88.32393
_cell_angle_beta   88.32393
_cell_angle_gamma  88.32393
_cell_volume       603.01016
_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
  Dy1 Dy 0.74349 0.90828 0.30969 1.00000
  Dy2 Dy 0.69031 0.25651 0.09172 1.00000
  Dy3 Dy 0.09172 0.69031 0.25651 1.00000
  Dy4 Dy 0.25651 0.09172 0.69031 1.00000
  Dy5 Dy 0.30969 0.74349 0.90828 1.00000
  Dy6 Dy 0.90828 0.30969 0.74349 1.00000
  Ho1 Ho 0.77432 0.54306 0.43619 1.00000
  Ho2 Ho 0.43619 0.77432 0.54306 1.00000
  Ho3 Ho 0.54306 0.43619 0.77432 1.00000
  Ho4 Ho 0.22568 0.45694 0.56381 1.00000
  Ho5 Ho 0.56381 0.22568 0.45694 1.00000
  Ho6 Ho 0.45694 0.56381 0.22568 1.00000
  Ho7 Ho 0.01074 0.20676 0.35553 1.00000
  Ho8 Ho 0.79324 0.64447 0.98926 1.00000
  Ho9 Ho 0.64447 0.98926 0.79324 1.00000
  Ho10 Ho 0.98926 0.79324 0.64447 1.00000
  Ho11 Ho 0.20676 0.35553 0.01074 1.00000
  Ho12 Ho 0.35553 0.01074 0.20676 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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