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Ac6Nd3Dy2

Alexandria ALEX

Alex-ID: agm005606845 · Space group: P-1 (#2)

Basic Information

Formula
Ac6Nd3Dy2
Alex-ID
agm005606845
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.04
ų
Cell a
10.1017
Å
Cell b
6.6097
Å
Cell c
14.8365
Å
α angle
68.02
°
β angle
63.78
°
γ angle
122.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Nd3Dy2
Ac
6.00 · 54.5%
Nd
3.00 · 27.3%
Dy
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-47.6357
eV
Raw total energy
-47.6357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_212_spg2

Decomposition

Nd3Dy5 Ac Nd

Computed at

2023-06-12 18:20:30.279339

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: agm005606845).

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 agm005606845
data_agm005606845
_cell_length_a     10.10175
_cell_length_b     6.60967
_cell_length_c     14.83649
_cell_angle_alpha  68.01543
_cell_angle_beta   63.78059
_cell_angle_gamma  122.71680
_cell_volume       436.03921
_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 0.08486 0.71176 0.81890 1.00000
  Ac2 Ac 0.63479 0.07861 0.73495 1.00000
  Ac3 Ac 0.91514 0.28824 0.18110 1.00000
  Ac4 Ac 0.36521 0.92139 0.26505 1.00000
  Ac5 Ac 0.71950 0.80717 0.54857 1.00000
  Ac6 Ac 0.28050 0.19283 0.45143 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.83090 0.56788 0.35557 1.00000
  Nd3 Nd 0.16910 0.43212 0.64443 1.00000
  Dy1 Dy 0.46044 0.64299 0.08618 1.00000
  Dy2 Dy 0.53956 0.35701 0.91382 1.00000
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