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Dy3Ho5Th3

Alexandria ALEX

Alex-ID: agm005686652 · Space group: Amm2 (#38)

Basic Information

Formula
Dy3Ho5Th3
Alex-ID
agm005686652
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
357.59
ų
Cell a
3.5428
Å
Cell b
11.3695
Å
Cell c
10.7832
Å
α angle
118.31
°
β angle
90.00
°
γ angle
108.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ho5Th3
Dy
3.00 · 27.3%
Ho
5.00 · 45.5%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
0.1586
eV/atom
Corrected total energy
-57.2262
eV
Raw total energy
-57.2262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
13.3729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_83_spg38

Decomposition

Ho2Th Dy5Ho DyTh

Computed at

2023-06-23 01:06:50.627311

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: agm005686652).

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 agm005686652
data_agm005686652
_cell_length_a     3.54283
_cell_length_b     11.36947
_cell_length_c     10.78316
_cell_angle_alpha  118.30727
_cell_angle_beta   90.00284
_cell_angle_gamma  108.18001
_cell_volume       357.58527
_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 0.82667 0.82696 0.04998 1.00000
  Dy2 Dy 0.17333 0.17304 0.22302 1.00000
  Dy3 Dy 0.50000 1.00000 0.90579 1.00000
  Ho1 Ho 0.67906 0.67887 0.25536 1.00000
  Ho2 Ho 0.32094 0.32113 0.57650 1.00000
  Ho3 Ho 0.32173 0.32189 0.01788 1.00000
  Ho4 Ho 0.67827 0.67811 0.69598 1.00000
  Ho5 Ho 0.49999 0.00000 0.36648 1.00000
  Th1 Th 0.01916 0.51928 0.89616 1.00000
  Th2 Th 0.00000 1.00000 0.63598 1.00000
  Th3 Th 0.98084 0.48072 0.37688 1.00000
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