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LiSc2H6Pt

Alexandria ALEX

Alex-ID: agm007442437 · Space group: C2/m (#12)

Basic Information

Formula
LiSc2H6Pt
Alex-ID
agm007442437
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
88.85
ų
Cell a
4.2664
Å
Cell b
4.2664
Å
Cell c
5.3728
Å
α angle
87.51
°
β angle
92.49
°
γ angle
114.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc2H6Pt
Li
1.00 · 10.0%
Sc
2.00 · 20.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2342
eV/atom
Formation energy
-0.4433
eV/atom
Corrected total energy
-44.5364
eV
Raw total energy
-44.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_441_spg1

Decomposition

Li2H4Pt ScPt2 Li2H6Pt ScH2

Computed at

2025-05-27 18:54:56

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: agm007442437).

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 agm007442437
data_agm007442437
_cell_length_a     4.26640
_cell_length_b     4.26640
_cell_length_c     5.37280
_cell_angle_alpha  87.51467
_cell_angle_beta   92.48533
_cell_angle_gamma  114.53337
_cell_volume       88.84933
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.35374 0.64626 0.77415 1.00000
  Sc2 Sc 0.64626 0.35374 0.22585 1.00000
  H1 H 0.16643 0.40855 0.11450 1.00000
  H2 H 0.59145 0.83357 0.11450 1.00000
  H3 H 0.20770 0.79230 0.37542 1.00000
  H4 H 0.40855 0.16643 0.88550 1.00000
  H5 H 0.79230 0.20770 0.62458 1.00000
  H6 H 0.83357 0.59145 0.88550 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
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