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Li2PrZnAu4

Alexandria ALEX

Alex-ID: agm004802001 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2PrZnAu4
Alex-ID
agm004802001
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.31
ų
Cell a
4.5142
Å
Cell b
4.5142
Å
Cell c
9.0697
Å
α angle
75.59
°
β angle
75.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PrZnAu4
Li
2.00 · 25.0%
Pr
1.00 · 12.5%
Zn
1.00 · 12.5%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-0.5498
eV/atom
Corrected total energy
-27.3973
eV
Raw total energy
-27.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Li2PrAu4 LiAu PrZn3Au2

Computed at

2022-07-16 21:46:20.608923

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: agm004802001).

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 agm004802001
data_agm004802001
_cell_length_a     4.51421
_cell_length_b     4.51421
_cell_length_c     9.06966
_cell_angle_alpha  75.58973
_cell_angle_beta   75.58973
_cell_angle_gamma  60.00000
_cell_volume       153.30997
_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 0.76525 0.76525 0.70426 1.00000
  Li2 Li 0.23475 0.23475 0.29574 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.39919 0.39919 0.80242 1.00000
  Au2 Au 0.87165 0.87165 0.38504 1.00000
  Au3 Au 0.12835 0.12835 0.61496 1.00000
  Au4 Au 0.60081 0.60081 0.19758 1.00000
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