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Dy7Ho2Th3

Alexandria ALEX

Alex-ID: agm005613635 · Space group: P2/m (#10)

Basic Information

Formula
Dy7Ho2Th3
Alex-ID
agm005613635
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
404.81
ų
Cell a
5.4950
Å
Cell b
6.0876
Å
Cell c
12.1053
Å
α angle
91.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Ho2Th3
Dy
7.00 · 58.3%
Ho
2.00 · 16.7%
Th
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3553
eV/atom
Formation energy
0.3459
eV/atom
Corrected total energy
-59.4999
eV
Raw total energy
-59.4999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.3689
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

Ho2Th Dy5Ho DyTh

Computed at

2023-06-13 06:27:18.164021

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: agm005613635).

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 agm005613635
data_agm005613635
_cell_length_a     5.49500
_cell_length_b     6.08759
_cell_length_c     12.10533
_cell_angle_alpha  91.47075
_cell_angle_beta   90.00008
_cell_angle_gamma  89.99976
_cell_volume       404.80589
_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 0.23858 0.45478 1.00000
  Dy2 Dy 0.50000 0.76142 0.54522 1.00000
  Dy3 Dy 0.00000 0.43925 0.18234 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 1.00000 0.56075 0.81766 1.00000
  Dy6 Dy 0.50000 0.92175 0.82772 1.00000
  Dy7 Dy 0.50000 0.07825 0.17228 1.00000
  Ho1 Ho 0.50000 0.60639 0.27706 1.00000
  Ho2 Ho 0.50000 0.39361 0.72294 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.93462 0.35506 1.00000
  Th3 Th 1.00000 0.06538 0.64494 1.00000
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