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LiH6Pt2Se

Alexandria ALEX

Alex-ID: agm007706578 · Space group: P-1 (#2)

Basic Information

Formula
LiH6Pt2Se
Alex-ID
agm007706578
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.92
ų
Cell a
5.0136
Å
Cell b
5.8089
Å
Cell c
7.8065
Å
α angle
79.82
°
β angle
93.88
°
γ angle
72.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH6Pt2Se
Li
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%
Se
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.2104
eV/atom
Corrected total energy
-78.2453
eV
Raw total energy
-78.2453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1330
eV
DOS at Fermi level
0.7357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2517_spg2

Decomposition

H2PtSe2 LiH3Pt H3Pt Li2H6Pt

Computed at

2024-02-09 09:41:00

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: agm007706578).

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 agm007706578
data_agm007706578
_cell_length_a     5.01359
_cell_length_b     5.80892
_cell_length_c     7.80654
_cell_angle_alpha  79.82175
_cell_angle_beta   93.87591
_cell_angle_gamma  72.71356
_cell_volume       211.91631
_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 0.58360 0.89517 0.32866 1.00000
  Li2 Li 0.41640 0.10483 0.67134 1.00000
  H1 H 0.56529 0.65011 0.98047 1.00000
  H2 H 0.75713 0.07765 0.48503 1.00000
  H3 H 0.43471 0.34989 0.01953 1.00000
  H4 H 0.24287 0.92235 0.51497 1.00000
  H5 H 0.70346 0.71983 0.72925 1.00000
  H6 H 0.84489 0.41178 0.19192 1.00000
  H7 H 0.29654 0.28017 0.27075 1.00000
  H8 H 0.15511 0.58822 0.80808 1.00000
  H9 H 0.48456 0.44981 0.61611 1.00000
  H10 H 0.05199 0.35137 0.48332 1.00000
  H11 H 0.51544 0.55019 0.38389 1.00000
  H12 H 0.94801 0.64863 0.51668 1.00000
  Pt1 Pt 0.94978 0.83533 0.64401 1.00000
  Pt2 Pt 0.48710 0.52511 0.18058 1.00000
  Pt3 Pt 0.05022 0.16467 0.35599 1.00000
  Pt4 Pt 0.51290 0.47489 0.81942 1.00000
  Se1 Se 0.96850 0.12678 0.85346 1.00000
  Se2 Se 0.03150 0.87322 0.14654 1.00000
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