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Li2SbP

Alexandria ALEX

Alex-ID: agm004075754 · Space group: Amm2 (#38)

Basic Information

Formula
Li2SbP
Alex-ID
agm004075754
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
73.42
ų
Cell a
6.3652
Å
Cell b
6.3652
Å
Cell c
4.0014
Å
α angle
89.85
°
β angle
89.85
°
γ angle
26.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2SbP
Li
2.00 · 50.0%
P
1.00 · 25.0%
Sb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
-0.2902
eV/atom
Corrected total energy
-14.5208
eV
Raw total energy
-14.5208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
0.9343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6863_spg10

Decomposition

Li3P Sb LiP

Computed at

2023-02-28 04:35:32.634266

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: agm004075754).

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 agm004075754
data_agm004075754
_cell_length_a     6.36518
_cell_length_b     6.36518
_cell_length_c     4.00139
_cell_angle_alpha  89.85491
_cell_angle_beta   89.85491
_cell_angle_gamma  26.92860
_cell_volume       73.41987
_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 0.96601 0.96601 0.12427 1.00000
  Li2 Li 0.17061 0.17061 0.12570 1.00000
  P1 P 0.56932 0.56932 0.62514 1.00000
  Sb1 Sb 0.79406 0.79406 0.62489 1.00000
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