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Ac6NdDy

Alexandria ALEX

Alex-ID: agm005779552 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac6NdDy
Alex-ID
agm005779552
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.34
ų
Cell a
6.2852
Å
Cell b
6.2852
Å
Cell c
10.1357
Å
α angle
76.00
°
β angle
76.00
°
γ angle
76.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6NdDy
Ac
6.00 · 75.0%
Nd
1.00 · 12.5%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3534
eV/atom
Formation energy
0.3526
eV/atom
Corrected total energy
-31.2056
eV
Raw total energy
-31.2056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
14.3007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_246_spg12

Decomposition

Nd3Dy5 Ac Nd

Computed at

2023-07-25 00:18:01.771143

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: agm005779552).

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 agm005779552
data_agm005779552
_cell_length_a     6.28522
_cell_length_b     6.28522
_cell_length_c     10.13575
_cell_angle_alpha  75.99800
_cell_angle_beta   75.99800
_cell_angle_gamma  76.45048
_cell_volume       370.33539
_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 0.46164 0.94769 0.69906 1.00000
  Ac2 Ac 0.94769 0.46164 0.69906 1.00000
  Ac3 Ac 0.05231 0.53836 0.30094 1.00000
  Ac4 Ac 0.53836 0.05231 0.30094 1.00000
  Ac5 Ac 0.63904 0.63904 0.07046 1.00000
  Ac6 Ac 0.36096 0.36096 0.92954 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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