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Li(ScPt)3

Alexandria ALEX

Alex-ID: agm005990163 · Space group: Cmmm (#65)

Basic Information

Formula
Li(ScPt)3
Alex-ID
agm005990163
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
266.85
ų
Cell a
6.4605
Å
Cell b
6.4605
Å
Cell c
6.3935
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(ScPt)3
Li
2.00 · 14.3%
Sc
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1465
eV/atom
Formation energy
-0.9037
eV/atom
Corrected total energy
-90.9973
eV
Raw total energy
-90.9973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.1242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

LiScPt ScPt

Computed at

2023-08-06 06:03:28.940063

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: agm005990163).

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 agm005990163
data_agm005990163
_cell_length_a     6.46046
_cell_length_b     6.46046
_cell_length_c     6.39353
_cell_angle_alpha  90.00186
_cell_angle_beta   90.00187
_cell_angle_gamma  89.94795
_cell_volume       266.85024
_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 0.24277 0.24277 1.00000 1.00000
  Li2 Li 0.75723 0.75723 0.00000 1.00000
  Sc1 Sc 0.24880 0.24880 0.50015 1.00000
  Sc2 Sc 0.24583 0.75417 0.50000 1.00000
  Sc3 Sc 0.75417 0.24583 0.50000 1.00000
  Sc4 Sc 0.25344 0.74656 0.00000 1.00000
  Sc5 Sc 0.74656 0.25344 1.00000 1.00000
  Sc6 Sc 0.75120 0.75120 0.49985 1.00000
  Pt1 Pt 0.99993 0.99993 0.75496 1.00000
  Pt2 Pt 0.49995 0.00006 0.24741 1.00000
  Pt3 Pt 0.00006 0.49995 0.24741 1.00000
  Pt4 Pt 0.50005 0.99994 0.75259 1.00000
  Pt5 Pt 0.99994 0.50005 0.75259 1.00000
  Pt6 Pt 0.00007 0.00007 0.24504 1.00000
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