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LiZr5P6

Alexandria ALEX

Alex-ID: agm006126258 · Space group: C2/m (#12)

Basic Information

Formula
LiZr5P6
Alex-ID
agm006126258
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.78
ų
Cell a
6.4787
Å
Cell b
6.4784
Å
Cell c
6.4731
Å
α angle
59.97
°
β angle
80.40
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr5P6
P
6.00 · 50.0%
Zr
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-1.2221
eV/atom
Corrected total energy
-91.7793
eV
Raw total energy
-91.7793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

ZrP LiP

Computed at

2023-08-31 03:51:14.619561

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: agm006126258).

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 agm006126258
data_agm006126258
_cell_length_a     6.47875
_cell_length_b     6.47841
_cell_length_c     6.47307
_cell_angle_alpha  59.97267
_cell_angle_beta   80.40211
_cell_angle_gamma  70.53750
_cell_volume       221.78282
_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
  P1 P 0.75204 0.08263 0.32931 1.00000
  P2 P 0.24796 0.58805 0.32931 1.00000
  P3 P 0.24604 0.24642 0.00000 1.00000
  P4 P 0.75396 0.75358 1.00000 1.00000
  P5 P 0.75204 0.41195 0.67069 1.00000
  P6 P 0.24796 0.91737 0.67069 1.00000
  Zr1 Zr 0.50000 0.16496 0.67007 1.00000
  Zr2 Zr 0.00000 0.33421 0.33157 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 1.00000 0.66579 0.66843 1.00000
  Zr5 Zr 0.50000 0.83504 0.32993 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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