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Ac6NdY2

Alexandria ALEX

Alex-ID: agm005643040 · Space group: C2/c (#15)

Basic Information

Formula
Ac6NdY2
Alex-ID
agm005643040
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
759.72
ų
Cell a
10.0669
Å
Cell b
12.7692
Å
Cell c
12.7691
Å
α angle
43.68
°
β angle
46.46
°
γ angle
46.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6NdY2
Ac
12.00 · 66.7%
Nd
2.00 · 11.1%
Y
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.1619
eV/atom
Corrected total energy
-81.7842
eV
Raw total energy
-81.7842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1749_spg15

Decomposition

NdY2 Ac

Computed at

2023-07-10 15:19:40.687953

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: agm005643040).

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 agm005643040
data_agm005643040
_cell_length_a     10.06686
_cell_length_b     12.76918
_cell_length_c     12.76914
_cell_angle_alpha  43.67655
_cell_angle_beta   46.45660
_cell_angle_gamma  46.45667
_cell_volume       759.72012
_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 0.59901 0.68208 0.55315 1.00000
  Ac2 Ac 0.90099 0.44684 0.31792 1.00000
  Ac3 Ac 0.40099 0.31792 0.44685 1.00000
  Ac4 Ac 0.09901 0.55316 0.68208 1.00000
  Ac5 Ac 0.93289 0.90160 0.29363 1.00000
  Ac6 Ac 0.56711 0.70637 0.09840 1.00000
  Ac7 Ac 0.06711 0.09840 0.70637 1.00000
  Ac8 Ac 0.43289 0.29363 0.90160 1.00000
  Ac9 Ac 0.25413 0.64265 0.08489 1.00000
  Ac10 Ac 0.24587 0.91511 0.35735 1.00000
  Ac11 Ac 0.74587 0.35735 0.91511 1.00000
  Ac12 Ac 0.75413 0.08489 0.64265 1.00000
  Nd1 Nd 0.25000 0.10295 0.89705 1.00000
  Nd2 Nd 0.75000 0.89705 0.10295 1.00000
  Y1 Y 0.08752 0.70009 0.86064 1.00000
  Y2 Y 0.41248 0.13936 0.29991 1.00000
  Y3 Y 0.91248 0.29991 0.13936 1.00000
  Y4 Y 0.58752 0.86064 0.70009 1.00000
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