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LiZr4P

Alexandria ALEX

Alex-ID: agm005445058 · Space group: F-43m (#216)

Basic Information

Formula
LiZr4P
Alex-ID
agm005445058
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
131.84
ų
Cell a
5.7129
Å
Cell b
5.7129
Å
Cell c
5.7129
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr4P
Li
1.00 · 16.7%
Zr
4.00 · 66.7%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0914
eV/atom
Formation energy
0.5162
eV/atom
Corrected total energy
-38.4189
eV
Raw total energy
-38.4189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
6.6583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zr3P Li Zr

Computed at

2023-03-21 10:30:51.212993

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: agm005445058).

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 agm005445058
data_agm005445058
_cell_length_a     5.71286
_cell_length_b     5.71286
_cell_length_c     5.71286
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       131.83971
_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 0.75000 0.75000 0.75000 1.00000
  Zr1 Zr 0.87265 0.37578 0.37578 1.00000
  Zr2 Zr 0.37578 0.37578 0.87265 1.00000
  Zr3 Zr 0.37578 0.87265 0.37578 1.00000
  Zr4 Zr 0.37578 0.37578 0.37578 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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