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Ac2Nd12Dy5

Alexandria ALEX

Alex-ID: agm005686740 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Nd12Dy5
Alex-ID
agm005686740
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
673.83
ų
Cell a
11.7812
Å
Cell b
8.9029
Å
Cell c
9.6194
Å
α angle
70.07
°
β angle
90.00
°
γ angle
131.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd12Dy5
Ac
2.00 · 10.5%
Nd
12.00 · 63.2%
Dy
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
0.1167
eV/atom
Corrected total energy
-86.2865
eV
Raw total energy
-86.2865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.2996
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

Nd3Dy5 Ac Nd

Computed at

2023-06-26 01:04:56.092848

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: agm005686740).

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 agm005686740
data_agm005686740
_cell_length_a     11.78122
_cell_length_b     8.90288
_cell_length_c     9.61942
_cell_angle_alpha  70.07018
_cell_angle_beta   90.00000
_cell_angle_gamma  131.42600
_cell_volume       673.82782
_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 0.73393 0.00000 0.00000 1.00000
  Ac2 Ac 0.26607 0.00000 0.00000 1.00000
  Nd1 Nd 0.12657 0.25314 0.05741 1.00000
  Nd2 Nd 0.05365 0.62113 0.80002 1.00000
  Nd3 Nd 0.56748 0.62113 0.80002 1.00000
  Nd4 Nd 0.17305 0.77974 0.42554 1.00000
  Nd5 Nd 0.60669 0.77974 0.42554 1.00000
  Nd6 Nd 0.42307 0.84614 0.77599 1.00000
  Nd7 Nd 0.57693 0.15386 0.22401 1.00000
  Nd8 Nd 0.82695 0.22026 0.57446 1.00000
  Nd9 Nd 0.39331 0.22026 0.57446 1.00000
  Nd10 Nd 0.94635 0.37887 0.19998 1.00000
  Nd11 Nd 0.43252 0.37887 0.19998 1.00000
  Nd12 Nd 0.87343 0.74686 0.94259 1.00000
  Dy1 Dy 0.18956 0.37911 0.66896 1.00000
  Dy2 Dy 0.30603 0.61207 0.24285 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.69397 0.38793 0.75715 1.00000
  Dy5 Dy 0.81044 0.62089 0.33104 1.00000
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