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AcNd3Dy8

Alexandria ALEX

Alex-ID: agm006014262 · Space group: Imm2 (#44)

Basic Information

Formula
AcNd3Dy8
Alex-ID
agm006014262
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
404.65
ų
Cell a
8.5871
Å
Cell b
8.5871
Å
Cell c
8.5971
Å
α angle
95.38
°
β angle
100.38
°
γ angle
136.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNd3Dy8
Ac
1.00 · 8.3%
Nd
3.00 · 25.0%
Dy
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
0.0361
eV/atom
Corrected total energy
-54.8223
eV
Raw total energy
-54.8223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.2174
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C8_275_spg71

Decomposition

Nd2Dy7 Nd3Dy5 Ac

Computed at

2023-09-08 13:01:48.702227

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: agm006014262).

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 agm006014262
data_agm006014262
_cell_length_a     8.58712
_cell_length_b     8.58712
_cell_length_c     8.59707
_cell_angle_alpha  95.37895
_cell_angle_beta   100.37735
_cell_angle_gamma  136.53632
_cell_volume       404.65426
_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 0.83645 0.83645 0.00000 1.00000
  Nd1 Nd 0.49497 0.74733 0.25229 1.00000
  Nd2 Nd 0.49505 0.24268 0.74771 1.00000
  Nd3 Nd 0.83634 0.33634 0.50000 1.00000
  Dy1 Dy 0.50109 0.33047 0.17091 1.00000
  Dy2 Dy 0.49738 0.83128 0.66628 1.00000
  Dy3 Dy 0.16501 0.83111 0.33372 1.00000
  Dy4 Dy 0.15956 0.33018 0.82910 1.00000
  Dy5 Dy 0.17309 0.25626 0.42216 1.00000
  Dy6 Dy 0.83388 0.25577 0.08269 1.00000
  Dy7 Dy 0.17308 0.75119 0.91731 1.00000
  Dy8 Dy 0.83410 0.75094 0.57784 1.00000
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