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Li4Er8Ag

Alexandria ALEX

Alex-ID: agm097307933 · Space group: P1 (#1)

Basic Information

Formula
Li4Er8Ag
Alex-ID
agm097307933
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
346.31
ų
Cell a
3.4181
Å
Cell b
10.4608
Å
Cell c
11.2450
Å
α angle
120.19
°
β angle
94.69
°
γ angle
88.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Er8Ag
Li
4.00 · 30.8%
Er
8.00 · 61.5%
Ag
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
0.1440
eV/atom
Corrected total energy
-45.1369
eV
Raw total energy
-45.1368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1878_spg1

Decomposition

ErAg Li Er

Computed at

2025-06-16 09:33:17

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: agm097307933).

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 agm097307933
data_agm097307933
_cell_length_a     3.41806
_cell_length_b     10.46083
_cell_length_c     11.24496
_cell_angle_alpha  120.18813
_cell_angle_beta   94.68737
_cell_angle_gamma  88.65024
_cell_volume       346.30834
_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 0.11819 0.95425 0.88496 1.00000
  Li2 Li 0.17268 0.50292 0.00222 1.00000
  Li3 Li 0.00039 0.50597 0.50211 1.00000
  Li4 Li 0.94788 0.00313 0.50914 1.00000
  Er1 Er 0.18711 0.85541 0.19384 1.00000
  Er2 Er 0.19556 0.29457 0.15004 1.00000
  Er3 Er 0.13198 0.35199 0.68341 1.00000
  Er4 Er 0.44769 0.80552 0.60596 1.00000
  Er5 Er 0.57357 0.19474 0.38333 1.00000
  Er6 Er 0.76158 0.63416 0.29275 1.00000
  Er7 Er 0.63405 0.68611 0.87111 1.00000
  Er8 Er 0.64465 0.18685 0.83819 1.00000
  Ag1 Ag 0.68467 0.02436 0.08294 1.00000
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