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LuNiSb

Alexandria ALEX

Alex-ID: agm002297149 · Space group: Pnma (#62)

Basic Information

Formula
LuNiSb
Alex-ID
agm002297149
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
234.57
ų
Cell a
4.3931
Å
Cell b
7.0962
Å
Cell c
7.5243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuNiSb
Sb
4.00 · 33.3%
Lu
4.00 · 33.3%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-0.7671
eV/atom
Corrected total energy
-66.9144
eV
Raw total energy
-66.9144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0522
eV
DOS at Fermi level
2.4674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

LuNiSb

Computed at

2018-11-15 15:17:26

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: agm002297149).

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 agm002297149
data_agm002297149
_cell_length_a     4.39310
_cell_length_b     7.09623
_cell_length_c     7.52429
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.56582
_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
  Sb1 Sb 0.75000 0.28234 0.59573 1.00000
  Sb2 Sb 0.25000 0.21766 0.09573 1.00000
  Sb3 Sb 0.25000 0.71766 0.40427 1.00000
  Sb4 Sb 0.75000 0.78234 0.90427 1.00000
  Lu1 Lu 0.75000 0.99471 0.29131 1.00000
  Lu2 Lu 0.25000 0.00529 0.70869 1.00000
  Lu3 Lu 0.75000 0.49471 0.20869 1.00000
  Lu4 Lu 0.25000 0.50529 0.79131 1.00000
  Ni1 Ni 0.25000 0.83210 0.07565 1.00000
  Ni2 Ni 0.25000 0.33210 0.42435 1.00000
  Ni3 Ni 0.75000 0.66790 0.57565 1.00000
  Ni4 Ni 0.75000 0.16790 0.92435 1.00000
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