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Ac2Nd5Dy

Alexandria ALEX

Alex-ID: agm005872014 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Nd5Dy
Alex-ID
agm005872014
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
296.23
ų
Cell a
5.3127
Å
Cell b
5.3127
Å
Cell c
11.1474
Å
α angle
103.79
°
β angle
103.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd5Dy
Ac
2.00 · 25.0%
Nd
5.00 · 62.5%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
0.0348
eV/atom
Corrected total energy
-36.4041
eV
Raw total energy
-36.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_554_spg139

Decomposition

Nd3Dy5 Ac Nd

Computed at

2023-09-01 22:47:23

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: agm005872014).

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 agm005872014
data_agm005872014
_cell_length_a     5.31271
_cell_length_b     5.31271
_cell_length_c     11.14741
_cell_angle_alpha  103.78581
_cell_angle_beta   103.78582
_cell_angle_gamma  90.00000
_cell_volume       296.22999
_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 0.75007 0.75007 0.50014 1.00000
  Ac2 Ac 0.24993 0.24993 0.49986 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.38102 0.88102 0.76203 1.00000
  Nd3 Nd 0.88102 0.38102 0.76203 1.00000
  Nd4 Nd 0.61898 0.11898 0.23797 1.00000
  Nd5 Nd 0.11898 0.61898 0.23797 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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