Navigation

HEAS Data Platform · Materials Science Database

Ac3Nd2Dy

Alexandria ALEX

Alex-ID: agm020775845 · Space group: Imma (#74)

Basic Information

Formula
Ac3Nd2Dy
Alex-ID
agm020775845
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
469.66
ų
Cell a
10.1163
Å
Cell b
10.1163
Å
Cell c
10.3968
Å
α angle
59.05
°
β angle
120.95
°
γ angle
148.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Nd2Dy
Ac
6.00 · 50.0%
Nd
4.00 · 33.3%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-52.4668
eV
Raw total energy
-52.4668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
19.9318
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_2573_spg12

Decomposition

Nd3Dy5 Ac Nd

Computed at

2025-04-14 04:14:18

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: agm020775845).

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 agm020775845
data_agm020775845
_cell_length_a     10.11629
_cell_length_b     10.11629
_cell_length_c     10.39677
_cell_angle_alpha  59.05470
_cell_angle_beta   120.94530
_cell_angle_gamma  148.52150
_cell_volume       469.66071
_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 0.16734 0.83266 0.66381 1.00000
  Ac2 Ac 0.83264 0.16736 0.82908 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 0.83266 0.16734 0.33619 1.00000
  Ac5 Ac 0.50000 0.50000 0.50000 1.00000
  Ac6 Ac 0.16736 0.83264 0.17092 1.00000
  Nd1 Nd 0.66709 0.33291 0.91710 1.00000
  Nd2 Nd 0.99970 0.00030 0.24968 1.00000
  Nd3 Nd 0.33291 0.66709 0.08290 1.00000
  Nd4 Nd 0.00030 0.99970 0.75032 1.00000
  Dy1 Dy 0.33278 0.66722 0.58279 1.00000
  Dy2 Dy 0.66722 0.33278 0.41721 1.00000
Get direct link