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LiZnP

Alexandria ALEX

Alex-ID: agm005503254 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
LiZnP
Alex-ID
agm005503254
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
162.04
ų
Cell a
4.0849
Å
Cell b
4.0849
Å
Cell c
11.2129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnP
Li
3.00 · 33.3%
Zn
3.00 · 33.3%
P
3.00 · 33.3%

Energy & Stability

Energy above hull
0.5116
eV/atom
Formation energy
-0.0330
eV/atom
Corrected total energy
-26.1032
eV
Raw total energy
-26.1032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.9533
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_7465_spg187

Decomposition

LiZnP

Computed at

2023-03-19 13:28:44.742141

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: agm005503254).

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 agm005503254
data_agm005503254
_cell_length_a     4.08493
_cell_length_b     4.08493
_cell_length_c     11.21293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       162.03886
_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 0.00000 0.00000 0.39342 1.00000
  Li2 Li 0.00000 0.00000 0.60658 1.00000
  Li3 Li 0.66667 0.33333 0.00000 1.00000
  Zn1 Zn 0.66667 0.33333 0.23977 1.00000
  Zn2 Zn 0.66667 0.33333 0.76023 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33333 0.66667 0.50000 1.00000
  P2 P 0.33333 0.66667 0.26460 1.00000
  P3 P 0.33333 0.66667 0.73540 1.00000
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