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NdY4Sc3

Alexandria ALEX

Alex-ID: agm006086202 · Space group: Immm (#71)

Basic Information

Formula
NdY4Sc3
Alex-ID
agm006086202
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
238.46
ų
Cell a
3.3413
Å
Cell b
8.6387
Å
Cell c
8.6391
Å
α angle
81.51
°
β angle
78.84
°
γ angle
78.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY4Sc3
Y
4.00 · 50.0%
Sc
3.00 · 37.5%
Nd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2002
eV/atom
Formation energy
0.1866
eV/atom
Corrected total energy
-48.1261
eV
Raw total energy
-48.1261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.9322
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_380_spg71

Decomposition

Nd2Y7 NdY8 NdYSc6

Computed at

2023-10-05 01:30:38.699780

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: agm006086202).

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 agm006086202
data_agm006086202
_cell_length_a     3.34134
_cell_length_b     8.63866
_cell_length_c     8.63905
_cell_angle_alpha  81.50789
_cell_angle_beta   78.84327
_cell_angle_gamma  78.85742
_cell_volume       238.45910
_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
  Y1 Y 0.63246 0.12339 0.61196 1.00000
  Y2 Y 0.36754 0.87661 0.38804 1.00000
  Y3 Y 0.36771 0.38802 0.87659 1.00000
  Y4 Y 0.63229 0.61198 0.12341 1.00000
  Sc1 Sc 0.75915 0.24088 0.24092 1.00000
  Sc2 Sc 0.24085 0.75912 0.75908 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
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