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Ac2Nd4Dy5

Alexandria ALEX

Alex-ID: agm005647781 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Nd4Dy5
Alex-ID
agm005647781
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.52
ų
Cell a
3.6882
Å
Cell b
10.9909
Å
Cell c
14.1915
Å
α angle
136.95
°
β angle
97.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd4Dy5
Ac
2.00 · 18.2%
Nd
4.00 · 36.4%
Dy
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
0.0397
eV/atom
Corrected total energy
-49.8889
eV
Raw total energy
-49.8889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_523_spg12

Decomposition

Nd3Dy5 Ac Nd

Computed at

2023-06-22 06:19:47.213105

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: agm005647781).

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 agm005647781
data_agm005647781
_cell_length_a     3.68822
_cell_length_b     10.99086
_cell_length_c     14.19154
_cell_angle_alpha  136.95059
_cell_angle_beta   97.46666
_cell_angle_gamma  89.99972
_cell_volume       385.52077
_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 0.59370 0.73492 0.18742 1.00000
  Ac2 Ac 0.40630 0.26508 0.81258 1.00000
  Nd1 Nd 0.68223 0.45386 0.36446 1.00000
  Nd2 Nd 0.04719 0.35876 0.09438 1.00000
  Nd3 Nd 0.31777 0.54614 0.63554 1.00000
  Nd4 Nd 0.95281 0.64124 0.90562 1.00000
  Dy1 Dy 0.13670 0.10020 0.27340 1.00000
  Dy2 Dy 0.86330 0.89980 0.72660 1.00000
  Dy3 Dy 0.23037 0.81886 0.46075 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.76963 0.18114 0.53925 1.00000
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