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Ac2(Dy2Ho)3

Alexandria ALEX

Alex-ID: agm005607112 · Space group: C2/m (#12)

Basic Information

Formula
Ac2(Dy2Ho)3
Alex-ID
agm005607112
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.45
ų
Cell a
6.1787
Å
Cell b
6.1806
Å
Cell c
11.9847
Å
α angle
85.05
°
β angle
80.07
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(Dy2Ho)3
Ac
2.00 · 18.2%
Dy
6.00 · 54.5%
Ho
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
0.1902
eV/atom
Corrected total energy
-47.4828
eV
Raw total energy
-47.4828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4796
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Dy5Ho Dy2Ho7 Ac

Computed at

2023-06-12 10:03:20.249118

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: agm005607112).

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 agm005607112
data_agm005607112
_cell_length_a     6.17865
_cell_length_b     6.18058
_cell_length_c     11.98473
_cell_angle_alpha  85.05389
_cell_angle_beta   80.06730
_cell_angle_gamma  60.01033
_cell_volume       390.45271
_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 0.16687 0.66625 0.50000 1.00000
  Ac2 Ac 0.83313 0.33375 0.50000 1.00000
  Dy1 Dy 0.41318 0.66697 0.76093 1.00000
  Dy2 Dy 0.74603 0.00000 0.76069 1.00000
  Dy3 Dy 0.08015 0.33303 0.76093 1.00000
  Dy4 Dy 0.25397 0.00000 0.23931 1.00000
  Dy5 Dy 0.58682 0.33303 0.23907 1.00000
  Dy6 Dy 0.91985 0.66697 0.23907 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.33484 0.33031 0.00000 1.00000
  Ho3 Ho 0.66516 0.66969 0.00000 1.00000
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