Ac(DyY6)2

Alexandria ALEX

Alex-ID: agm005774617 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ac(DyY6)2

Alex-ID

agm005774617

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

1,000.41

Å³

Cell a

6.7051

Cell b

6.7051

Cell c

25.1013

α angle

96.69

β angle

96.69

γ angle

114.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ac(DyY6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.1196

eV/atom

Formation energy

0.1155

eV/atom

Corrected total energy

-178.2800

Raw total energy

-178.2800

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0040

DOS at Fermi level

48.1018

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_73_spg12

Decomposition

DyY15 DyY5 Ac

Computed at

2023-07-18 15:14:50.410404

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: agm005774617).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005774617
data_agm005774617
_cell_length_a     6.70509
_cell_length_b     6.70509
_cell_length_c     25.10128
_cell_angle_alpha  96.69452
_cell_angle_beta   96.69451
_cell_angle_gamma  114.77249
_cell_volume       1000.40772
_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 0.50032 0.00032 0.00050 1.00000
  Ac2 Ac 0.99968 0.49968 0.99950 1.00000
  Dy1 Dy 0.45360 0.95360 0.27522 1.00000
  Dy2 Dy 0.95785 0.45785 0.27489 1.00000
  Dy3 Dy 0.04640 0.54640 0.72478 1.00000
  Dy4 Dy 0.54215 0.04215 0.72511 1.00000
  Y1 Y 0.59588 0.59807 0.79559 1.00000
  Y2 Y 0.09807 0.09588 0.79559 1.00000
  Y3 Y 0.94134 0.94137 0.92181 1.00000
  Y4 Y 0.39338 0.89338 0.85777 1.00000
  Y5 Y 0.99602 0.00025 0.33180 1.00000
  Y6 Y 0.10662 0.60662 0.14223 1.00000
  Y7 Y 0.67691 0.17691 0.57229 1.00000
  Y8 Y 0.50025 0.49602 0.33180 1.00000
  Y9 Y 0.44137 0.44134 0.92181 1.00000
  Y10 Y 0.55866 0.55863 0.07819 1.00000
  Y11 Y 0.16380 0.16950 0.55436 1.00000
  Y12 Y 0.82309 0.32309 0.42771 1.00000
  Y13 Y 0.99975 0.00398 0.66820 1.00000
  Y14 Y 0.33620 0.33050 0.44564 1.00000
  Y15 Y 0.05863 0.05866 0.07819 1.00000
  Y16 Y 0.83050 0.83620 0.44564 1.00000
  Y17 Y 0.66950 0.66380 0.55436 1.00000
  Y18 Y 0.90412 0.90193 0.20441 1.00000
  Y19 Y 0.18533 0.68533 0.57592 1.00000
  Y20 Y 0.50398 0.49975 0.66820 1.00000
  Y21 Y 0.89248 0.39248 0.85644 1.00000
  Y22 Y 0.40193 0.40412 0.20441 1.00000
  Y23 Y 0.31467 0.81467 0.42408 1.00000
  Y24 Y 0.60752 0.10752 0.14356 1.00000

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