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Li3(MgAg)4

Alexandria ALEX

Alex-ID: agm003378433 · Space group: Immm (#71)

Basic Information

Formula
Li3(MgAg)4
Alex-ID
agm003378433
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.13
ų
Cell a
4.7016
Å
Cell b
6.1509
Å
Cell c
8.5090
Å
α angle
111.19
°
β angle
106.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(MgAg)4
Li
3.00 · 27.3%
Mg
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1784
eV/atom
Formation energy
-0.0443
eV/atom
Corrected total energy
-24.0119
eV
Raw total energy
-24.0119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

LiMg3Ag2 LiMg2Ag LiAg

Computed at

2022-02-09 04:06:07.189995

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: agm003378433).

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 agm003378433
data_agm003378433
_cell_length_a     4.70160
_cell_length_b     6.15088
_cell_length_c     8.50897
_cell_angle_alpha  111.18833
_cell_angle_beta   106.03788
_cell_angle_gamma  90.00000
_cell_volume       219.13227
_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 0.13481 0.13481 0.26963 1.00000
  Li2 Li 0.86519 0.86519 0.73037 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.17320 0.67320 0.34640 1.00000
  Mg2 Mg 0.82680 0.32680 0.65360 1.00000
  Mg3 Mg 0.50000 0.76023 1.00000 1.00000
  Mg4 Mg 0.50000 0.23977 0.00000 1.00000
  Ag1 Ag 0.31912 0.07552 0.63824 1.00000
  Ag2 Ag 0.68088 0.43728 0.36176 1.00000
  Ag3 Ag 0.68088 0.92448 0.36176 1.00000
  Ag4 Ag 0.31912 0.56272 0.63824 1.00000
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