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Dy5Ho12Th

Alexandria ALEX

Alex-ID: agm006078596 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Ho12Th
Alex-ID
agm006078596
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
560.77
ų
Cell a
6.1391
Å
Cell b
6.1391
Å
Cell c
17.3001
Å
α angle
86.60
°
β angle
86.60
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Ho12Th
Dy
5.00 · 27.8%
Ho
12.00 · 66.7%
Th
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
0.0106
eV/atom
Corrected total energy
-85.1917
eV
Raw total energy
-85.1917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.3294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_38_spg12

Decomposition

Ho2Th Dy5Ho Dy2Ho7

Computed at

2023-08-13 12:34:38.787384

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: agm006078596).

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 agm006078596
data_agm006078596
_cell_length_a     6.13912
_cell_length_b     6.13912
_cell_length_c     17.30006
_cell_angle_alpha  86.60179
_cell_angle_beta   86.60179
_cell_angle_gamma  119.98403
_cell_volume       560.77407
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.83380 0.16620 0.50000 1.00000
  Dy3 Dy 0.16620 0.83380 0.50000 1.00000
  Dy4 Dy 0.33329 0.66671 0.00000 1.00000
  Dy5 Dy 0.66671 0.33329 0.00000 1.00000
  Ho1 Ho 0.11093 0.11093 0.66749 1.00000
  Ho2 Ho 0.88907 0.88907 0.33251 1.00000
  Ho3 Ho 0.27552 0.27552 0.16570 1.00000
  Ho4 Ho 0.72448 0.72448 0.83430 1.00000
  Ho5 Ho 0.61358 0.94445 0.16571 1.00000
  Ho6 Ho 0.05555 0.38642 0.83429 1.00000
  Ho7 Ho 0.94445 0.61358 0.16571 1.00000
  Ho8 Ho 0.38642 0.05555 0.83429 1.00000
  Ho9 Ho 0.55588 0.22252 0.33209 1.00000
  Ho10 Ho 0.22252 0.55588 0.33209 1.00000
  Ho11 Ho 0.77748 0.44412 0.66791 1.00000
  Ho12 Ho 0.44412 0.77748 0.66791 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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