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Nd2LuSc9

Alexandria ALEX

Alex-ID: agm102000939 · Space group: P6/mmm (#191)

Basic Information

Formula
Nd2LuSc9
Alex-ID
agm102000939
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
318.09
ų
Cell a
10.5689
Å
Cell b
10.5689
Å
Cell c
3.2866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2LuSc9
Nd
2.00 · 16.7%
Lu
1.00 · 8.3%
Sc
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
0.1066
eV/atom
Corrected total energy
-69.7705
eV
Raw total energy
-69.7705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
23.3395
Total magnetisation
-1.7625
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Nd Lu Sc

Computed at

2025-05-21 06:23:42

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: agm102000939).

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 agm102000939
data_agm102000939
_cell_length_a     10.56895
_cell_length_b     10.56895
_cell_length_c     3.28661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.95326
_cell_volume       318.08802
_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 0.33323 0.66677 0.00000 1.00000
  Nd2 Nd 0.66677 0.33323 0.00000 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.17147 0.82853 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.17166 0.34327 0.50000 1.00000
  Sc5 Sc 0.82853 0.17147 0.50000 1.00000
  Sc6 Sc 0.34327 0.17166 0.50000 1.00000
  Sc7 Sc 0.82834 0.65673 0.50000 1.00000
  Sc8 Sc 0.50000 0.00000 0.00000 1.00000
  Sc9 Sc 0.65673 0.82834 0.50000 1.00000
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