Navigation

HEAS Data Platform · Materials Science Database

AcDy5Ho3

Alexandria ALEX

Alex-ID: agm005961884 · Space group: C2/c (#15)

Basic Information

Formula
AcDy5Ho3
Alex-ID
agm005961884
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
586.60
ų
Cell a
9.7878
Å
Cell b
9.0361
Å
Cell c
13.3973
Å
α angle
132.80
°
β angle
90.00
°
γ angle
122.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy5Ho3
Ac
2.00 · 11.1%
Dy
10.00 · 55.6%
Ho
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
0.0953
eV/atom
Corrected total energy
-80.0101
eV
Raw total energy
-80.0101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
30.9888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_181_spg148

Decomposition

Dy5Ho Dy2Ho7 Ac

Computed at

2023-07-31 22:37:36.724535

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: agm005961884).

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 agm005961884
data_agm005961884
_cell_length_a     9.78781
_cell_length_b     9.03606
_cell_length_c     13.39735
_cell_angle_alpha  132.79683
_cell_angle_beta   90.00000
_cell_angle_gamma  122.79246
_cell_volume       586.60181
_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
  Ac1 Ac 0.82216 1.00000 0.75000 1.00000
  Ac2 Ac 0.17784 0.00000 0.25000 1.00000
  Dy1 Dy 0.16962 0.00000 0.75000 1.00000
  Dy2 Dy 0.49790 0.67634 0.92553 1.00000
  Dy3 Dy 0.83843 0.34191 0.09990 1.00000
  Dy4 Dy 0.50210 0.32366 0.07447 1.00000
  Dy5 Dy 0.49652 0.65809 0.40010 1.00000
  Dy6 Dy 0.83038 1.00000 0.25000 1.00000
  Dy7 Dy 0.17844 0.67634 0.42553 1.00000
  Dy8 Dy 0.82156 0.32366 0.57447 1.00000
  Dy9 Dy 0.50348 0.34191 0.59990 1.00000
  Dy10 Dy 0.16157 0.65809 0.90010 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.67695 0.33515 0.33290 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.32305 0.66485 0.66710 1.00000
  Ho5 Ho 0.65820 0.33515 0.83290 1.00000
  Ho6 Ho 0.34180 0.66485 0.16710 1.00000
Get direct link