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LiSm(H4Pt)2

Alexandria ALEX

Alex-ID: agm007194645 · Space group: Cm (#8)

Basic Information

Formula
LiSm(H4Pt)2
Alex-ID
agm007194645
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
113.64
ų
Cell a
3.7859
Å
Cell b
4.7027
Å
Cell c
7.3292
Å
α angle
92.73
°
β angle
75.06
°
γ angle
66.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm(H4Pt)2
Li
1.00 · 8.3%
Sm
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.4414
eV/atom
Corrected total energy
-50.0283
eV
Raw total energy
-50.0283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0756
eV
DOS at Fermi level
0.3083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_22_spg2

Decomposition

LiSm(H3Pt)2 Sm(H3Pt)4 SmH5Pt Li2H6Pt

Computed at

2025-05-28 05:01:50

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: agm007194645).

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 agm007194645
data_agm007194645
_cell_length_a     3.78593
_cell_length_b     4.70267
_cell_length_c     7.32918
_cell_angle_alpha  92.73383
_cell_angle_beta   75.05659
_cell_angle_gamma  66.20323
_cell_volume       113.64489
_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 0.88613 0.27421 0.95235 1.00000
  Sm1 Sm 0.50256 0.50168 0.49311 1.00000
  H1 H 0.26955 0.03698 0.42874 1.00000
  H2 H 0.59732 0.74685 0.05922 1.00000
  H3 H 0.73310 0.93771 0.59292 1.00000
  H4 H 0.84278 0.10941 0.20531 1.00000
  H5 H 0.18682 0.81263 0.81353 1.00000
  H6 H 0.09891 0.52281 0.27865 1.00000
  H7 H 0.93427 0.42710 0.70487 1.00000
  H8 H 0.42592 0.19012 0.95711 1.00000
  Pt1 Pt 0.33446 0.12457 0.20632 1.00000
  Pt2 Pt 0.68817 0.81593 0.80789 1.00000
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