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LiLa(H3Pt)2

Alexandria ALEX

Alex-ID: agm007454490 · Space group: C2/c (#15)

Basic Information

Formula
LiLa(H3Pt)2
Alex-ID
agm007454490
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.31
ų
Cell a
6.8244
Å
Cell b
6.8244
Å
Cell c
5.1464
Å
α angle
82.33
°
β angle
82.33
°
γ angle
112.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLa(H3Pt)2
Li
2.00 · 10.0%
La
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-0.5052
eV/atom
Corrected total energy
-87.0162
eV
Raw total energy
-87.0162
eV

Electronic Structure

Indirect band gap
0.6332
eV
Direct band gap
0.7508
eV
DOS at Fermi level
-0.1125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_503_spg15

Decomposition

LaPt3 LaH4Pt Li2H6Pt

Computed at

2024-03-26 05:48:57.304713

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: agm007454490).

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 agm007454490
data_agm007454490
_cell_length_a     6.82440
_cell_length_b     6.82440
_cell_length_c     5.14639
_cell_angle_alpha  82.33448
_cell_angle_beta   82.33448
_cell_angle_gamma  112.87061
_cell_volume       214.31385
_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 0.45652 0.54348 0.75000 1.00000
  Li2 Li 0.54348 0.45652 0.25000 1.00000
  La1 La 0.80783 0.19217 0.75000 1.00000
  La2 La 0.19217 0.80783 0.25000 1.00000
  H1 H 0.38088 0.93197 0.68745 1.00000
  H2 H 0.06803 0.61912 0.81255 1.00000
  H3 H 0.61912 0.06803 0.31255 1.00000
  H4 H 0.93197 0.38088 0.18745 1.00000
  H5 H 0.16879 0.28140 0.82193 1.00000
  H6 H 0.71860 0.83121 0.67807 1.00000
  H7 H 0.83121 0.71860 0.17807 1.00000
  H8 H 0.28140 0.16879 0.32193 1.00000
  H9 H 0.52190 0.31077 0.62535 1.00000
  H10 H 0.68923 0.47810 0.87465 1.00000
  H11 H 0.47810 0.68923 0.37465 1.00000
  H12 H 0.31077 0.52190 0.12535 1.00000
  Pt1 Pt 0.10810 0.27339 0.19894 1.00000
  Pt2 Pt 0.72661 0.89190 0.30106 1.00000
  Pt3 Pt 0.89190 0.72661 0.80106 1.00000
  Pt4 Pt 0.27339 0.10810 0.69894 1.00000
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