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LuSc2Ni9

Alexandria ALEX

Alex-ID: agm081289005 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LuSc2Ni9
Alex-ID
agm081289005
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
161.56
ų
Cell a
8.4277
Å
Cell b
8.4277
Å
Cell c
8.4277
Å
α angle
33.40
°
β angle
33.40
°
γ angle
33.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuSc2Ni9
Lu
1.00 · 8.3%
Sc
2.00 · 16.7%
Ni
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4665
eV/atom
Corrected total energy
-74.8365
eV
Raw total energy
-74.8365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2544
Total magnetisation
0.0225
μB

Additional Information

Prototype ID

AB2C9_89_spg166

Decomposition

LuSc2Ni9

Computed at

2025-03-09 06:38:34

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: agm081289005).

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 agm081289005
data_agm081289005
_cell_length_a     8.42767
_cell_length_b     8.42767
_cell_length_c     8.42767
_cell_angle_alpha  33.40376
_cell_angle_beta   33.40376
_cell_angle_gamma  33.40376
_cell_volume       161.55759
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.14039 0.14039 0.14039 1.00000
  Sc2 Sc 0.85961 0.85961 0.85961 1.00000
  Ni1 Ni 0.58543 0.08149 0.58543 1.00000
  Ni2 Ni 0.41457 0.91851 0.41457 1.00000
  Ni3 Ni 0.08149 0.58543 0.58543 1.00000
  Ni4 Ni 0.91851 0.41457 0.41457 1.00000
  Ni5 Ni 0.58543 0.58543 0.08149 1.00000
  Ni6 Ni 0.41457 0.41457 0.91851 1.00000
  Ni7 Ni 0.33342 0.33342 0.33342 1.00000
  Ni8 Ni 0.66658 0.66658 0.66658 1.00000
  Ni9 Ni 0.50000 0.50000 0.50000 1.00000
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