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LiSbHPtSe

Alexandria ALEX

Alex-ID: agm002079342 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LiSbHPtSe
Alex-ID
agm002079342
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
171.56
ų
Cell a
5.6330
Å
Cell b
3.8641
Å
Cell c
8.1044
Å
α angle
90.00
°
β angle
103.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSbHPtSe
Li
2.00 · 20.0%
Sb
2.00 · 20.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2052
eV/atom
Formation energy
-0.4063
eV/atom
Corrected total energy
-41.7719
eV
Raw total energy
-41.7719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
3.8694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_538_spg8

Decomposition

H2PtSe2 SbPt Li2H6Pt Sb2Pt Li2Se

Computed at

2021-11-09 07:48:29.265745

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: agm002079342).

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 agm002079342
data_agm002079342
_cell_length_a     5.63297
_cell_length_b     3.86413
_cell_length_c     8.10440
_cell_angle_alpha  90.00000
_cell_angle_beta   103.46474
_cell_angle_gamma  90.00000
_cell_volume       171.55604
_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 0.19184 0.00000 0.35939 1.00000
  Li2 Li 0.19184 0.50000 0.85939 1.00000
  Sb1 Sb 0.87135 0.00000 0.02279 1.00000
  Sb2 Sb 0.87135 0.50000 0.52279 1.00000
  H1 H 0.54603 0.00000 0.46953 1.00000
  H2 H 0.54603 0.50000 0.96953 1.00000
  Pt1 Pt 0.67228 0.00000 0.30785 1.00000
  Pt2 Pt 0.67228 0.50000 0.80785 1.00000
  Se1 Se 0.35408 0.00000 0.68302 1.00000
  Se2 Se 0.35408 0.50000 0.18302 1.00000
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