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Li2(PrAg3)3

Alexandria ALEX

Alex-ID: agm005603597 · Space group: Immm (#71)

Basic Information

Formula
Li2(PrAg3)3
Alex-ID
agm005603597
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
307.13
ų
Cell a
4.6492
Å
Cell b
8.6247
Å
Cell c
8.6247
Å
α angle
70.15
°
β angle
74.36
°
γ angle
74.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(PrAg3)3
Li
2.00 · 14.3%
Pr
3.00 · 21.4%
Ag
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.2005
eV/atom
Corrected total energy
-46.6473
eV
Raw total energy
-46.6473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
7.6960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_126_spg71

Decomposition

Pr14Ag51 PrAg2 LiAg

Computed at

2023-06-14 05:56:54.367351

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: agm005603597).

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 agm005603597
data_agm005603597
_cell_length_a     4.64923
_cell_length_b     8.62470
_cell_length_c     8.62470
_cell_angle_alpha  70.14504
_cell_angle_beta   74.36370
_cell_angle_gamma  74.36370
_cell_volume       307.13220
_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 0.30815 0.69185 1.00000
  Li2 Li 0.50000 0.69185 0.30815 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.70821 0.29179 0.29179 1.00000
  Pr3 Pr 0.29179 0.70821 0.70821 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.65998 0.97996 0.70009 1.00000
  Ag3 Ag 0.34002 0.02004 0.29991 1.00000
  Ag4 Ag 0.65998 0.70009 0.97996 1.00000
  Ag5 Ag 0.34002 0.29991 0.02004 1.00000
  Ag6 Ag 0.87209 0.84346 0.41236 1.00000
  Ag7 Ag 0.12791 0.15654 0.58764 1.00000
  Ag8 Ag 0.87209 0.41236 0.84346 1.00000
  Ag9 Ag 0.12791 0.58764 0.15654 1.00000
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