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Ac7Nd3Dy

Alexandria ALEX

Alex-ID: agm005977812 · Space group: C2/m (#12)

Basic Information

Formula
Ac7Nd3Dy
Alex-ID
agm005977812
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
474.39
ų
Cell a
6.9363
Å
Cell b
8.3148
Å
Cell c
8.3148
Å
α angle
84.53
°
β angle
85.27
°
γ angle
85.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Nd3Dy
Ac
7.00 · 63.6%
Nd
3.00 · 27.3%
Dy
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2665
eV/atom
Formation energy
0.2659
eV/atom
Corrected total energy
-44.7545
eV
Raw total energy
-44.7545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_118_spg12

Decomposition

Nd3Dy5 Ac Nd

Computed at

2023-08-13 21:23:48.518713

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: agm005977812).

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 agm005977812
data_agm005977812
_cell_length_a     6.93627
_cell_length_b     8.31484
_cell_length_c     8.31484
_cell_angle_alpha  84.52950
_cell_angle_beta   85.26842
_cell_angle_gamma  85.26842
_cell_volume       474.39102
_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 0.77211 0.23812 0.23812 1.00000
  Ac2 Ac 0.73959 0.92057 0.57936 1.00000
  Ac3 Ac 0.26041 0.42064 0.07943 1.00000
  Ac4 Ac 0.73959 0.57936 0.92057 1.00000
  Ac5 Ac 0.00000 0.50000 0.50000 1.00000
  Ac6 Ac 0.26041 0.07943 0.42064 1.00000
  Ac7 Ac 0.22789 0.76188 0.76188 1.00000
  Nd1 Nd 0.00000 0.83657 0.16343 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 1.00000 0.16343 0.83657 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
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