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LiPr2Ni4Sb3

Alexandria ALEX

Alex-ID: agm004531374 · Space group: P-4m2 (#115)

Basic Information

Formula
LiPr2Ni4Sb3
Alex-ID
agm004531374
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
193.04
ų
Cell a
4.3733
Å
Cell b
4.3733
Å
Cell c
10.0931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2Ni4Sb3
Li
1.00 · 10.0%
Pr
2.00 · 20.0%
Ni
4.00 · 40.0%
Sb
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.6272
eV/atom
Corrected total energy
-53.2568
eV
Raw total energy
-53.2568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.3414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

PrNiSb Li3PrSb2 Pr8Ni17Sb14 Ni

Computed at

2022-06-21 08:05:37.204117

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: agm004531374).

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 agm004531374
data_agm004531374
_cell_length_a     4.37331
_cell_length_b     4.37331
_cell_length_c     10.09305
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.03830
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.24244 1.00000
  Pr2 Pr 0.00000 0.50000 0.75756 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.62167 1.00000
  Ni4 Ni 0.00000 0.50000 0.37833 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.86770 1.00000
  Sb3 Sb 0.00000 0.50000 0.13230 1.00000
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