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Dy4Ho5Th2

Alexandria ALEX

Alex-ID: agm005652118 · Space group: P-1 (#2)

Basic Information

Formula
Dy4Ho5Th2
Alex-ID
agm005652118
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
347.66
ų
Cell a
3.5279
Å
Cell b
11.1612
Å
Cell c
8.8308
Å
α angle
90.80
°
β angle
89.97
°
γ angle
89.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ho5Th2
Dy
4.00 · 36.4%
Ho
5.00 · 45.5%
Th
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
0.0557
eV/atom
Corrected total energy
-55.5393
eV
Raw total energy
-55.5393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7067
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_724_spg2

Decomposition

Ho2Th Dy5Ho Dy2Ho7

Computed at

2023-06-21 13:54:51.966230

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: agm005652118).

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 agm005652118
data_agm005652118
_cell_length_a     3.52787
_cell_length_b     11.16120
_cell_length_c     8.83083
_cell_angle_alpha  90.80331
_cell_angle_beta   89.97258
_cell_angle_gamma  89.38417
_cell_volume       347.66172
_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 0.24665 0.20358 0.73107 1.00000
  Dy2 Dy 0.21122 0.73862 0.91397 1.00000
  Dy3 Dy 0.75335 0.79642 0.26893 1.00000
  Dy4 Dy 0.78878 0.26138 0.08603 1.00000
  Ho1 Ho 0.74216 0.47833 0.81869 1.00000
  Ho2 Ho 0.25784 0.52167 0.18131 1.00000
  Ho3 Ho 0.76398 0.91216 0.64019 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.23602 0.08784 0.35981 1.00000
  Th1 Th 0.75218 0.36264 0.45536 1.00000
  Th2 Th 0.24782 0.63736 0.54464 1.00000
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