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LuNiPt

Alexandria ALEX

Alex-ID: agm002295751 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
LuNiPt
Alex-ID
agm002295751
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
158.83
ų
Cell a
3.9966
Å
Cell b
6.7742
Å
Cell c
6.7742
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuNiPt
Ni
3.00 · 33.3%
Lu
3.00 · 33.3%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.8221
eV/atom
Corrected total energy
-56.5775
eV
Raw total energy
-56.5775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7429
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

LuNi5 Lu3Pt4 LuPt

Computed at

2018-10-03 14:36:44

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: agm002295751).

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 agm002295751
data_agm002295751
_cell_length_a     3.99660
_cell_length_b     6.77419
_cell_length_c     6.77419
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       158.83144
_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
  Ni1 Ni 0.50000 0.77032 0.77032 1.00000
  Ni2 Ni 0.50000 0.22968 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.22968 1.00000
  Lu1 Lu 0.00000 0.00000 0.59579 1.00000
  Lu2 Lu 0.00000 0.59579 0.00000 1.00000
  Lu3 Lu 0.00000 0.40421 0.40421 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.33333 0.66667 1.00000
  Pt3 Pt 0.50000 0.66667 0.33333 1.00000
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