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Ac(Nd2Y5)2

Alexandria ALEX

Alex-ID: agm005996913 · Space group: I4/m (#87)

Basic Information

Formula
Ac(Nd2Y5)2
Alex-ID
agm005996913
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
561.24
ų
Cell a
6.6769
Å
Cell b
9.7571
Å
Cell c
9.7571
Å
α angle
83.28
°
β angle
69.99
°
γ angle
69.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Nd2Y5)2
Ac
1.00 · 6.7%
Nd
4.00 · 26.7%
Y
10.00 · 66.7%

Energy & Stability

Energy above hull
0.5306
eV/atom
Formation energy
0.5227
eV/atom
Corrected total energy
-79.9885
eV
Raw total energy
-79.9885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.6269
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

Nd2Y7 NdY2 Ac

Computed at

2023-08-08 20:00:47.638444

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: agm005996913).

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 agm005996913
data_agm005996913
_cell_length_a     6.67694
_cell_length_b     9.75711
_cell_length_c     9.75711
_cell_angle_alpha  83.27685
_cell_angle_beta   69.99160
_cell_angle_gamma  69.99161
_cell_volume       561.23615
_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 0.00000 0.00000 1.00000
  Nd1 Nd 0.43296 0.89189 0.24219 1.00000
  Nd2 Nd 0.67515 0.75781 0.89189 1.00000
  Nd3 Nd 0.32485 0.24219 0.10811 1.00000
  Nd4 Nd 0.56704 0.10811 0.75781 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.61877 0.42533 0.83571 1.00000
  Y3 Y 0.95590 0.16429 0.42533 1.00000
  Y4 Y 0.54552 0.83571 0.57467 1.00000
  Y5 Y 0.87981 0.57467 0.16429 1.00000
  Y6 Y 0.38123 0.57467 0.16429 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.12019 0.42533 0.83571 1.00000
  Y9 Y 0.45448 0.16429 0.42533 1.00000
  Y10 Y 0.04410 0.83571 0.57467 1.00000
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