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Nd2Y3Sc4

Alexandria ALEX

Alex-ID: agm003340705 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Y3Sc4
Alex-ID
agm003340705
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
528.73
ų
Cell a
5.8313
Å
Cell b
10.9072
Å
Cell c
10.9072
Å
α angle
62.49
°
β angle
64.07
°
γ angle
64.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y3Sc4
Nd
4.00 · 22.2%
Y
6.00 · 33.3%
Sc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
0.1117
eV/atom
Corrected total energy
-106.5104
eV
Raw total energy
-106.5104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2564
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

A2B3C4_573_spg15

Decomposition

NdYSc6 Nd NdY2

Computed at

2022-01-30 04:23:24.465799

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: agm003340705).

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 agm003340705
data_agm003340705
_cell_length_a     5.83126
_cell_length_b     10.90716
_cell_length_c     10.90716
_cell_angle_alpha  62.48558
_cell_angle_beta   64.07406
_cell_angle_gamma  64.07406
_cell_volume       528.72980
_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 0.44974 0.24906 0.50259 1.00000
  Nd2 Nd 0.05026 0.49741 0.75094 1.00000
  Nd3 Nd 0.55026 0.75094 0.49741 1.00000
  Nd4 Nd 0.94974 0.50259 0.24906 1.00000
  Y1 Y 0.79039 0.04656 0.27245 1.00000
  Y2 Y 0.70961 0.72755 0.95344 1.00000
  Y3 Y 0.20961 0.95344 0.72755 1.00000
  Y4 Y 0.29039 0.27245 0.04656 1.00000
  Y5 Y 0.25000 0.63049 0.36951 1.00000
  Y6 Y 0.75000 0.36951 0.63049 1.00000
  Sc1 Sc 0.43919 0.92743 0.17078 1.00000
  Sc2 Sc 0.06081 0.82922 0.07257 1.00000
  Sc3 Sc 0.56081 0.07257 0.82922 1.00000
  Sc4 Sc 0.93919 0.17078 0.92743 1.00000
  Sc5 Sc 0.12300 0.12867 0.40341 1.00000
  Sc6 Sc 0.37700 0.59659 0.87133 1.00000
  Sc7 Sc 0.87700 0.87133 0.59659 1.00000
  Sc8 Sc 0.62300 0.40341 0.12867 1.00000
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