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Dy2Ho4Th3

Alexandria ALEX

Alex-ID: agm005646083 · Space group: P3m1 (#156)

Basic Information

Formula
Dy2Ho4Th3
Alex-ID
agm005646083
Elements
3
Sites
9
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
287.69
ų
Cell a
3.5493
Å
Cell b
3.5493
Å
Cell c
26.3697
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho4Th3
Dy
2.00 · 22.2%
Ho
4.00 · 44.4%
Th
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
0.0819
eV/atom
Corrected total energy
-49.0517
eV
Raw total energy
-49.0517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
17.9213
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_294_spg156

Decomposition

Ho2Th Dy5Ho DyTh

Computed at

2023-06-27 00:45:28.980841

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: agm005646083).

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 agm005646083
data_agm005646083
_cell_length_a     3.54933
_cell_length_b     3.54933
_cell_length_c     26.36968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       287.69278
_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 0.66667 0.33333 0.09043 1.00000
  Dy2 Dy 0.66667 0.33333 0.87107 1.00000
  Ho1 Ho 0.00000 0.00000 0.54248 1.00000
  Ho2 Ho 0.66667 0.33333 0.43506 1.00000
  Ho3 Ho 0.66667 0.33333 0.21614 1.00000
  Ho4 Ho 0.00000 0.00000 0.76294 1.00000
  Th1 Th 0.00000 0.00000 0.98319 1.00000
  Th2 Th 0.00000 0.00000 0.32307 1.00000
  Th3 Th 0.66667 0.33333 0.65277 1.00000
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