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NdY17

Alexandria ALEX

Alex-ID: agm066950337 · Space group: C2/m (#12)

Basic Information

Formula
NdY17
Alex-ID
agm066950337
Elements
2
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
584.28
ų
Cell a
6.2534
Å
Cell b
6.2534
Å
Cell c
17.3773
Å
α angle
86.56
°
β angle
93.44
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY17
Nd
1.00 · 5.6%
Y
17.00 · 94.4%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-114.6690
eV
Raw total energy
-114.6690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
26.4402
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

AB17_3_spg12

Decomposition

NdY8 Y

Computed at

2024-12-30 06:10:34

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: agm066950337).

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 agm066950337
data_agm066950337
_cell_length_a     6.25341
_cell_length_b     6.25341
_cell_length_c     17.37732
_cell_angle_alpha  86.56094
_cell_angle_beta   93.43906
_cell_angle_gamma  60.00534
_cell_volume       584.28208
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.16655 0.16655 0.00000 1.00000
  Y3 Y 0.83345 0.83345 0.00000 1.00000
  Y4 Y 0.66669 0.66669 0.50000 1.00000
  Y5 Y 0.33331 0.33331 0.50000 1.00000
  Y6 Y 0.11124 0.88876 0.83303 1.00000
  Y7 Y 0.88876 0.11124 0.16697 1.00000
  Y8 Y 0.38979 0.61021 0.66791 1.00000
  Y9 Y 0.61021 0.38979 0.33209 1.00000
  Y10 Y 0.05617 0.27748 0.66791 1.00000
  Y11 Y 0.27748 0.05617 0.33209 1.00000
  Y12 Y 0.72252 0.94383 0.66791 1.00000
  Y13 Y 0.94383 0.72252 0.33209 1.00000
  Y14 Y 0.22196 0.44479 0.16689 1.00000
  Y15 Y 0.55521 0.77804 0.16689 1.00000
  Y16 Y 0.44479 0.22196 0.83311 1.00000
  Y17 Y 0.77804 0.55521 0.83311 1.00000
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