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Nd4Y5Sc2

Alexandria ALEX

Alex-ID: agm003359622 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Y5Sc2
Alex-ID
agm003359622
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.71
ų
Cell a
3.5196
Å
Cell b
8.5772
Å
Cell c
14.1540
Å
α angle
122.18
°
β angle
97.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Y5Sc2
Nd
4.00 · 36.4%
Y
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
0.1161
eV/atom
Corrected total energy
-62.7908
eV
Raw total energy
-62.7908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

NdYSc6 Nd NdY2

Computed at

2022-02-05 14:35:04.152604

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: agm003359622).

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 agm003359622
data_agm003359622
_cell_length_a     3.51960
_cell_length_b     8.57723
_cell_length_c     14.15396
_cell_angle_alpha  122.18372
_cell_angle_beta   97.14221
_cell_angle_gamma  90.00000
_cell_volume       357.70700
_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 0.72400 0.62409 0.44800 1.00000
  Nd2 Nd 0.03829 0.72923 0.07658 1.00000
  Nd3 Nd 0.27600 0.37591 0.55200 1.00000
  Nd4 Nd 0.96171 0.27077 0.92342 1.00000
  Y1 Y 0.18232 0.89028 0.36463 1.00000
  Y2 Y 0.81768 0.10972 0.63537 1.00000
  Y3 Y 0.12927 0.21919 0.25853 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.87073 0.78081 0.74147 1.00000
  Sc1 Sc 0.58793 0.47841 0.17587 1.00000
  Sc2 Sc 0.41207 0.52159 0.82413 1.00000
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