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Nd2Y8Sc3

Alexandria ALEX

Alex-ID: agm005602406 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Y8Sc3
Alex-ID
agm005602406
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
407.04
ų
Cell a
6.0020
Å
Cell b
8.7114
Å
Cell c
8.7114
Å
α angle
80.57
°
β angle
71.15
°
γ angle
71.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y8Sc3
Nd
2.00 · 15.4%
Y
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1946
eV/atom
Formation energy
0.1835
eV/atom
Corrected total energy
-77.8588
eV
Raw total energy
-77.8588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_520_spg12

Decomposition

Nd2Y7 NdY8 NdYSc6

Computed at

2023-06-16 09:32:37.676378

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: agm005602406).

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 agm005602406
data_agm005602406
_cell_length_a     6.00200
_cell_length_b     8.71141
_cell_length_c     8.71142
_cell_angle_alpha  80.56772
_cell_angle_beta   71.15057
_cell_angle_gamma  71.15049
_cell_volume       407.03831
_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 0.34640 0.32095 0.32095 1.00000
  Nd2 Nd 0.65360 0.67905 0.67905 1.00000
  Y1 Y 0.21807 0.58786 0.58786 1.00000
  Y2 Y 0.78193 0.41214 0.41214 1.00000
  Y3 Y 0.88806 0.13566 0.13566 1.00000
  Y4 Y 0.11194 0.86434 0.86434 1.00000
  Y5 Y 0.65307 0.61201 0.07517 1.00000
  Y6 Y 0.65307 0.07517 0.61201 1.00000
  Y7 Y 0.34693 0.92483 0.38799 1.00000
  Y8 Y 0.34693 0.38799 0.92483 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.26333 0.73667 1.00000
  Sc3 Sc 1.00000 0.73667 0.26333 1.00000
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