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Li(Er3Ag4)2

Alexandria ALEX

Alex-ID: agm072575689 · Space group: P1 (#1)

Basic Information

Formula
Li(Er3Ag4)2
Alex-ID
agm072575689
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
332.29
ų
Cell a
6.2049
Å
Cell b
7.8804
Å
Cell c
8.0042
Å
α angle
113.69
°
β angle
99.45
°
γ angle
104.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Er3Ag4)2
Li
1.00 · 6.7%
Er
6.00 · 40.0%
Ag
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.2660
eV/atom
Corrected total energy
-56.0912
eV
Raw total energy
-56.0912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_452_spg148

Decomposition

ErAg2 ErAg LiAg

Computed at

2024-10-06 17:08:01.369504

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: agm072575689).

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 agm072575689
data_agm072575689
_cell_length_a     6.20487
_cell_length_b     7.88041
_cell_length_c     8.00415
_cell_angle_alpha  113.69097
_cell_angle_beta   99.44636
_cell_angle_gamma  104.03379
_cell_volume       332.28722
_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 0.93558 0.12320 0.19702 1.00000
  Er1 Er 0.35498 0.37684 0.09723 1.00000
  Er2 Er 0.69040 0.54083 0.79637 1.00000
  Er3 Er 0.22839 0.86047 0.23024 1.00000
  Er4 Er 0.86770 0.11596 0.61305 1.00000
  Er5 Er 0.50876 0.94154 0.90135 1.00000
  Er6 Er 0.98565 0.63074 0.47407 1.00000
  Ag1 Ag 0.25973 0.35478 0.48721 1.00000
  Ag2 Ag 0.61783 0.23656 0.34159 1.00000
  Ag3 Ag 0.51897 0.72306 0.50177 1.00000
  Ag4 Ag 0.36399 0.11150 0.66557 1.00000
  Ag5 Ag 0.01116 0.93285 0.86350 1.00000
  Ag6 Ag 0.69320 0.77852 0.19794 1.00000
  Ag7 Ag 0.84564 0.36716 0.03542 1.00000
  Ag8 Ag 0.19052 0.55618 0.84816 1.00000
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