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Nd3YSc2

Alexandria ALEX

Alex-ID: agm040700368 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3YSc2
Alex-ID
agm040700368
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
370.14
ų
Cell a
8.0602
Å
Cell b
8.0602
Å
Cell c
9.5042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3YSc2
Nd
6.00 · 50.0%
Y
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
0.0472
eV/atom
Corrected total energy
-66.3207
eV
Raw total energy
-66.3207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
16.5930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

NdYSc6 Nd NdY2

Computed at

2025-04-14 07:24:36

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: agm040700368).

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 agm040700368
data_agm040700368
_cell_length_a     8.06021
_cell_length_b     8.06021
_cell_length_c     9.50419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.16843
_cell_volume       370.14436
_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 0.83435 0.16565 0.74052 1.00000
  Nd2 Nd 0.50000 0.50000 0.25921 1.00000
  Nd3 Nd 0.16565 0.83435 0.25948 1.00000
  Nd4 Nd 0.83435 0.16565 0.25948 1.00000
  Nd5 Nd 0.16565 0.83435 0.74052 1.00000
  Nd6 Nd 0.50000 0.50000 0.74079 1.00000
  Y1 Y 0.33622 0.66378 0.00000 1.00000
  Y2 Y 0.66378 0.33622 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.33316 0.66684 0.50000 1.00000
  Sc4 Sc 0.66684 0.33316 0.50000 1.00000
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