Navigation

HEAS Data Platform · Materials Science Database

Li2Mg2ScAg2

Alexandria ALEX

Alex-ID: agm024761832 · Space group: R-3m (#166)

Basic Information

Formula
Li2Mg2ScAg2
Alex-ID
agm024761832
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.50
ų
Cell a
7.4146
Å
Cell b
7.4146
Å
Cell c
7.4146
Å
α angle
37.35
°
β angle
37.35
°
γ angle
37.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg2ScAg2
Li
2.00 · 28.6%
Mg
2.00 · 28.6%
Sc
1.00 · 14.3%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.1826
eV/atom
Corrected total energy
-20.3294
eV
Raw total energy
-20.3294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6601
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Li3Ag Sc2Ag LiMg2Ag ScAg

Computed at

2025-04-18 12:01:17

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: agm024761832).

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 agm024761832
data_agm024761832
_cell_length_a     7.41456
_cell_length_b     7.41456
_cell_length_c     7.41456
_cell_angle_alpha  37.34730
_cell_angle_beta   37.34730
_cell_angle_gamma  37.34730
_cell_volume       134.49719
_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 0.15170 0.15170 0.15170 1.00000
  Li2 Li 0.84830 0.84830 0.84830 1.00000
  Mg1 Mg 0.57734 0.57734 0.57734 1.00000
  Mg2 Mg 0.42266 0.42266 0.42266 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.71933 0.71933 0.71933 1.00000
  Ag2 Ag 0.28067 0.28067 0.28067 1.00000
Get direct link