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LiPr2Zn2(PO)2

Alexandria ALEX

Alex-ID: agm005249250 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
LiPr2Zn2(PO)2
Alex-ID
agm005249250
Elements
5
Sites
9
Space group
R3m (#160)
Crystal system
trigonal
Volume
156.64
ų
Cell a
4.0255
Å
Cell b
4.0255
Å
Cell c
11.4188
Å
α angle
79.62
°
β angle
79.62
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2Zn2(PO)2
Li
1.00 · 11.1%
Pr
2.00 · 22.2%
Zn
2.00 · 22.2%
P
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-1.7057
eV/atom
Corrected total energy
-50.1257
eV
Raw total energy
-48.7211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E2_15_spg160

Decomposition

LiZnP PrZnPO Pr2Zn17 Li2O PrP

Computed at

2023-04-21 03:13:25.364455

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: agm005249250).

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 agm005249250
data_agm005249250
_cell_length_a     4.02549
_cell_length_b     4.02549
_cell_length_c     11.41880
_cell_angle_alpha  79.61526
_cell_angle_beta   79.61526
_cell_angle_gamma  59.93700
_cell_volume       156.63996
_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 0.60170 0.60170 0.33371 1.00000
  Pr1 Pr 0.77046 0.77046 0.83777 1.00000
  Pr2 Pr 0.34485 0.34485 0.10987 1.00000
  Zn1 Zn 0.52335 0.52335 0.58330 1.00000
  Zn2 Zn 0.23527 0.23527 0.42934 1.00000
  P1 P 0.94443 0.94443 0.30477 1.00000
  P2 P 0.16897 0.16897 0.64790 1.00000
  O1 O 0.69702 0.69702 0.05342 1.00000
  O2 O 0.41835 0.41835 0.89366 1.00000
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