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Dy4Ho2Th5

Alexandria ALEX

Alex-ID: agm005652107 · Space group: P2/m (#10)

Basic Information

Formula
Dy4Ho2Th5
Alex-ID
agm005652107
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
353.55
ų
Cell a
3.4662
Å
Cell b
8.7998
Å
Cell c
11.6285
Å
α angle
85.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ho2Th5
Dy
4.00 · 36.4%
Ho
2.00 · 18.2%
Th
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1464
eV/atom
Formation energy
0.1318
eV/atom
Corrected total energy
-63.2338
eV
Raw total energy
-63.2338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
17.5028
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Ho2Th DyTh

Computed at

2023-06-21 12:56:46.377224

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: agm005652107).

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 agm005652107
data_agm005652107
_cell_length_a     3.46622
_cell_length_b     8.79984
_cell_length_c     11.62845
_cell_angle_alpha  85.40563
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.55327
_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 0.29238 0.55371 1.00000
  Dy2 Dy 0.50000 0.84029 0.89986 1.00000
  Dy3 Dy 0.50000 0.70762 0.44629 1.00000
  Dy4 Dy 0.50000 0.15971 0.10014 1.00000
  Ho1 Ho 0.00000 0.94246 0.63602 1.00000
  Ho2 Ho 0.00000 0.05754 0.36398 1.00000
  Th1 Th 0.00000 0.42791 0.29027 1.00000
  Th2 Th 0.00000 0.79694 0.17362 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.20306 0.82638 1.00000
  Th5 Th 0.00000 0.57209 0.70973 1.00000
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