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LiPr2Zn2(PO)2

Alexandria ALEX

Alex-ID: agm005283719 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiPr2Zn2(PO)2
Alex-ID
agm005283719
Elements
5
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
152.60
ų
Cell a
10.4733
Å
Cell b
10.4733
Å
Cell c
10.4733
Å
α angle
22.90
°
β angle
22.90
°
γ angle
22.90
°

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
0.1088
eV/atom
Formation energy
-1.7194
eV/atom
Corrected total energy
-50.2486
eV
Raw total energy
-48.8441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E2_16_spg166

Decomposition

LiZnP PrZnPO Pr2Zn17 Li2O PrP

Computed at

2023-04-21 03:13:41.566102

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: agm005283719).

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 agm005283719
data_agm005283719
_cell_length_a     10.47327
_cell_length_b     10.47327
_cell_length_c     10.47327
_cell_angle_alpha  22.89605
_cell_angle_beta   22.89605
_cell_angle_gamma  22.89605
_cell_volume       152.59854
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.61826 0.61826 0.61826 1.00000
  Pr2 Pr 0.38174 0.38174 0.38174 1.00000
  Zn1 Zn 0.20292 0.20292 0.20292 1.00000
  Zn2 Zn 0.79708 0.79708 0.79708 1.00000
  P1 P 0.11696 0.11696 0.11696 1.00000
  P2 P 0.88304 0.88304 0.88304 1.00000
  O1 O 0.69554 0.69554 0.69554 1.00000
  O2 O 0.30446 0.30446 0.30446 1.00000
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