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Ac2Dy12Er5

Alexandria ALEX

Alex-ID: agm005664591 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Dy12Er5
Alex-ID
agm005664591
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
634.14
ų
Cell a
12.5462
Å
Cell b
12.5462
Å
Cell c
8.4979
Å
α angle
47.99
°
β angle
47.99
°
γ angle
43.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Dy12Er5
Ac
2.00 · 10.5%
Dy
12.00 · 63.2%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
0.1617
eV/atom
Corrected total energy
-83.2035
eV
Raw total energy
-83.2035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.8133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Dy5Er4 Dy7Er2 Ac

Computed at

2023-06-28 14:21:58.756687

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: agm005664591).

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 agm005664591
data_agm005664591
_cell_length_a     12.54616
_cell_length_b     12.54616
_cell_length_c     8.49791
_cell_angle_alpha  47.99454
_cell_angle_beta   47.99454
_cell_angle_gamma  43.03657
_cell_volume       634.14159
_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 0.70384 0.29616 0.00000 1.00000
  Ac2 Ac 0.29616 0.70384 0.00000 1.00000
  Dy1 Dy 0.11150 0.11150 0.65770 1.00000
  Dy2 Dy 0.01587 0.64942 0.08637 1.00000
  Dy3 Dy 0.64942 0.01587 0.08637 1.00000
  Dy4 Dy 0.18578 0.57013 0.60630 1.00000
  Dy5 Dy 0.57013 0.18578 0.60630 1.00000
  Dy6 Dy 0.55841 0.55841 0.20573 1.00000
  Dy7 Dy 0.44159 0.44159 0.79427 1.00000
  Dy8 Dy 0.81422 0.42987 0.39370 1.00000
  Dy9 Dy 0.42987 0.81422 0.39370 1.00000
  Dy10 Dy 0.98413 0.35058 0.91363 1.00000
  Dy11 Dy 0.35058 0.98413 0.91363 1.00000
  Dy12 Dy 0.88850 0.88850 0.34230 1.00000
  Er1 Er 0.30919 0.30919 0.38281 1.00000
  Er2 Er 0.23938 0.23938 0.10201 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.76062 0.76062 0.89799 1.00000
  Er5 Er 0.69081 0.69081 0.61719 1.00000
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