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LiPr2ZnAg6

Alexandria ALEX

Alex-ID: agm004942811 · Space group: R-3m (#166)

Basic Information

Formula
LiPr2ZnAg6
Alex-ID
agm004942811
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.75
ų
Cell a
6.5248
Å
Cell b
7.1110
Å
Cell c
6.5225
Å
α angle
62.57
°
β angle
59.95
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPr2ZnAg6
Li
1.00 · 10.0%
Pr
2.00 · 20.0%
Zn
1.00 · 10.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
-0.0524
eV/atom
Corrected total energy
-30.3918
eV
Raw total energy
-30.3918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

Pr2Zn3Ag4 LiAg Pr14Ag51 PrAg2

Computed at

2023-01-13 14:20:51.106260

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: agm004942811).

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 agm004942811
data_agm004942811
_cell_length_a     6.52478
_cell_length_b     7.11097
_cell_length_c     6.52249
_cell_angle_alpha  62.57262
_cell_angle_beta   59.95466
_cell_angle_gamma  90.02910
_cell_volume       221.74680
_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 0.00000 1.00000
  Pr1 Pr 0.28085 0.83941 0.43839 1.00000
  Pr2 Pr 0.71915 0.16059 0.56161 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.18625 0.67525 0.06762 1.00000
  Ag2 Ag 0.74675 0.67382 0.06858 1.00000
  Ag3 Ag 0.25498 0.32939 0.48926 1.00000
  Ag4 Ag 0.81375 0.32475 0.93238 1.00000
  Ag5 Ag 0.25325 0.32618 0.93142 1.00000
  Ag6 Ag 0.74502 0.67061 0.51074 1.00000
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