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Ac6Nd8Dy

Alexandria ALEX

Alex-ID: agm006056366 · Space group: R-3 (#148)

Basic Information

Formula
Ac6Nd8Dy
Alex-ID
agm006056366
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
585.62
ų
Cell a
9.2086
Å
Cell b
9.2086
Å
Cell c
9.2086
Å
α angle
62.72
°
β angle
62.72
°
γ angle
62.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Nd8Dy
Ac
6.00 · 40.0%
Nd
8.00 · 53.3%
Dy
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
0.1142
eV/atom
Corrected total energy
-65.7209
eV
Raw total energy
-65.7209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5011
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

Nd3Dy5 Ac Nd

Computed at

2023-08-31 09:07:34.014722

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: agm006056366).

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 agm006056366
data_agm006056366
_cell_length_a     9.20860
_cell_length_b     9.20860
_cell_length_c     9.20860
_cell_angle_alpha  62.72394
_cell_angle_beta   62.72394
_cell_angle_gamma  62.72394
_cell_volume       585.62340
_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 0.90990 0.45714 0.76106 1.00000
  Ac2 Ac 0.23894 0.09010 0.54286 1.00000
  Ac3 Ac 0.54286 0.23894 0.09010 1.00000
  Ac4 Ac 0.45714 0.76106 0.90990 1.00000
  Ac5 Ac 0.76106 0.90990 0.45714 1.00000
  Ac6 Ac 0.09010 0.54286 0.23894 1.00000
  Nd1 Nd 0.11181 0.70670 0.76236 1.00000
  Nd2 Nd 0.23764 0.88819 0.29330 1.00000
  Nd3 Nd 0.29330 0.23764 0.88819 1.00000
  Nd4 Nd 0.57500 0.57500 0.57500 1.00000
  Nd5 Nd 0.42500 0.42500 0.42500 1.00000
  Nd6 Nd 0.70670 0.76236 0.11181 1.00000
  Nd7 Nd 0.76236 0.11181 0.70670 1.00000
  Nd8 Nd 0.88819 0.29330 0.23764 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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