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LuSiPt3

Alexandria ALEX

Alex-ID: agm093266935 · Space group: P4mm (#99)

Basic Information

Formula
LuSiPt3
Alex-ID
agm093266935
Elements
3
Sites
5
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
89.72
ų
Cell a
4.0084
Å
Cell b
4.0084
Å
Cell c
5.5837
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuSiPt3
Lu
1.00 · 20.0%
Si
1.00 · 20.0%
Pt
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-1.0350
eV/atom
Corrected total energy
-33.3832
eV
Raw total energy
-33.3832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1453
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_1085_spg160

Decomposition

LuSiPt2 LuSiPt5

Computed at

2025-04-14 00:17:17

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: agm093266935).

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 agm093266935
data_agm093266935
_cell_length_a     4.00843
_cell_length_b     4.00843
_cell_length_c     5.58374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       89.71666
_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 0.70692 1.00000
  Si1 Si 0.50000 0.50000 0.37686 1.00000
  Pt1 Pt 0.50000 0.00000 0.14008 1.00000
  Pt2 Pt 0.00000 0.50000 0.14008 1.00000
  Pt3 Pt 0.50000 0.50000 0.78267 1.00000
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