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NdYCu10

Alexandria ALEX

Alex-ID: agm005587641 · Space group: Pmmm (#47)

Basic Information

Formula
NdYCu10
Alex-ID
agm005587641
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
183.67
ų
Cell a
4.1064
Å
Cell b
5.1046
Å
Cell c
8.7621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYCu10
Nd
1.00 · 8.3%
Y
1.00 · 8.3%
Cu
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1236
eV/atom
Corrected total energy
-54.3179
eV
Raw total energy
-54.3179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
7.1791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

NdYCu10

Computed at

2023-06-09 05:36:23.627010

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: agm005587641).

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 agm005587641
data_agm005587641
_cell_length_a     4.10642
_cell_length_b     5.10463
_cell_length_c     8.76208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.66849
_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 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.33059 1.00000
  Cu2 Cu 0.00000 0.50000 0.83667 1.00000
  Cu3 Cu 0.00000 0.50000 0.16333 1.00000
  Cu4 Cu 0.00000 0.00000 0.66941 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.50000 0.24793 0.24689 1.00000
  Cu8 Cu 0.50000 0.75207 0.75311 1.00000
  Cu9 Cu 0.50000 0.75207 0.24689 1.00000
  Cu10 Cu 0.50000 0.24793 0.75311 1.00000
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