Navigation

HEAS Data Platform · Materials Science Database

Ac3Nd5Y3

Alexandria ALEX

Alex-ID: agm005681432 · Space group: P-62m (#189)

Basic Information

Formula
Ac3Nd5Y3
Alex-ID
agm005681432
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
501.93
ų
Cell a
6.1307
Å
Cell b
9.7230
Å
Cell c
9.7230
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Nd5Y3
Ac
3.00 · 27.3%
Nd
5.00 · 45.5%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.6908
eV/atom
Formation energy
0.6872
eV/atom
Corrected total energy
-48.0176
eV
Raw total energy
-48.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9491
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A3B3C5_59_spg189

Decomposition

NdY2 Ac Nd

Computed at

2023-06-23 01:21:15.809149

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: agm005681432).

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 agm005681432
data_agm005681432
_cell_length_a     6.13071
_cell_length_b     9.72299
_cell_length_c     9.72299
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       501.92726
_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 0.00000 0.57649 0.00000 1.00000
  Ac2 Ac 0.00000 1.00000 0.57649 1.00000
  Ac3 Ac 0.00000 0.42351 0.42351 1.00000
  Nd1 Nd 0.50000 0.66667 0.33333 1.00000
  Nd2 Nd 0.50000 0.33333 0.66667 1.00000
  Nd3 Nd 0.50000 0.38155 1.00000 1.00000
  Nd4 Nd 0.50000 0.61845 0.61845 1.00000
  Nd5 Nd 0.50000 0.00000 0.38155 1.00000
  Y1 Y 0.50000 0.75075 0.00000 1.00000
  Y2 Y 0.50000 0.24925 0.24925 1.00000
  Y3 Y 0.50000 1.00000 0.75075 1.00000
Get direct link