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Dy8(HoTh)3

Alexandria ALEX

Alex-ID: agm005694903 · Space group: Immm (#71)

Basic Information

Formula
Dy8(HoTh)3
Alex-ID
agm005694903
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
448.16
ų
Cell a
5.6434
Å
Cell b
9.5863
Å
Cell c
9.5863
Å
α angle
102.10
°
β angle
72.89
°
γ angle
72.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8(HoTh)3
Dy
8.00 · 57.1%
Ho
3.00 · 21.4%
Th
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
0.1571
eV/atom
Corrected total energy
-70.6336
eV
Raw total energy
-70.6336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5585
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Ho2Th Dy5Ho DyTh

Computed at

2023-06-29 10:03:06.414548

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: agm005694903).

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 agm005694903
data_agm005694903
_cell_length_a     5.64340
_cell_length_b     9.58629
_cell_length_c     9.58629
_cell_angle_alpha  102.09532
_cell_angle_beta   72.89182
_cell_angle_gamma  72.89183
_cell_volume       448.15548
_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 0.65860 0.11826 0.56469 1.00000
  Dy2 Dy 0.34140 0.88174 0.43531 1.00000
  Dy3 Dy 0.65860 0.56469 0.11826 1.00000
  Dy4 Dy 0.34140 0.43531 0.88174 1.00000
  Dy5 Dy 0.83994 0.76290 0.55723 1.00000
  Dy6 Dy 0.16006 0.23710 0.44277 1.00000
  Dy7 Dy 0.83994 0.55723 0.76290 1.00000
  Dy8 Dy 0.16006 0.44277 0.23710 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.80642 0.19342 0.19342 1.00000
  Ho3 Ho 0.19358 0.80658 0.80658 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 1.00000 0.81516 0.18484 1.00000
  Th3 Th 0.00000 0.18484 0.81516 1.00000
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