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Dy4Ho4Th3

Alexandria ALEX

Alex-ID: agm005704937 · Space group: Cmmm (#65)

Basic Information

Formula
Dy4Ho4Th3
Alex-ID
agm005704937
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
351.14
ų
Cell a
3.5546
Å
Cell b
5.6847
Å
Cell c
17.9643
Å
α angle
99.10
°
β angle
101.43
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ho4Th3
Dy
4.00 · 36.4%
Ho
4.00 · 36.4%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-58.3771
eV
Raw total energy
-58.3771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
18.1046
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

A3B4C4_145_spg2

Decomposition

Ho2Th Dy5Ho DyTh

Computed at

2023-07-01 23:56:11.324750

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: agm005704937).

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 agm005704937
data_agm005704937
_cell_length_a     3.55460
_cell_length_b     5.68471
_cell_length_c     17.96429
_cell_angle_alpha  99.09965
_cell_angle_beta   101.43268
_cell_angle_gamma  90.00573
_cell_volume       351.13655
_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 0.69543 0.09834 0.19642 1.00000
  Dy2 Dy 0.06025 0.27974 0.55971 1.00000
  Dy3 Dy 0.93960 0.72022 0.44015 1.00000
  Dy4 Dy 0.30460 0.90171 0.80363 1.00000
  Ho1 Ho 0.59110 0.54604 0.09170 1.00000
  Ho2 Ho 0.40899 0.45405 0.90841 1.00000
  Ho3 Ho 0.62134 0.81015 0.62053 1.00000
  Ho4 Ho 0.37854 0.18983 0.37938 1.00000
  Th1 Th 0.26094 0.63111 0.26172 1.00000
  Th2 Th 0.73904 0.36893 0.73830 1.00000
  Th3 Th 0.00002 0.00003 0.00003 1.00000
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