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Li(PrAu3)2

Alexandria ALEX

Alex-ID: agm097809261 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li(PrAu3)2
Alex-ID
agm097809261
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.65
ų
Cell a
4.6755
Å
Cell b
4.6755
Å
Cell c
8.9045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(PrAu3)2
Li
1.00 · 11.1%
Pr
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.5222
eV/atom
Corrected total energy
-35.8459
eV
Raw total energy
-35.8459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Li2PrAu4 PrAu2 Pr14Au51

Computed at

2025-04-07 01:11:02

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: agm097809261).

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 agm097809261
data_agm097809261
_cell_length_a     4.67548
_cell_length_b     4.67548
_cell_length_c     8.90448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.65285
_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 0.00000 0.00000 0.75369 1.00000
  Pr2 Pr 0.00000 0.00000 0.24631 1.00000
  Au1 Au 0.50000 0.50000 0.69785 1.00000
  Au2 Au 0.50000 0.50000 0.30215 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.50000 0.50000 1.00000
  Au5 Au 0.50000 0.00000 0.00000 1.00000
  Au6 Au 0.50000 0.00000 0.50000 1.00000
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