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SrLiMg3Ag

Alexandria ALEX

Alex-ID: agm005045367 · Space group: Cmcm (#63)

Basic Information

Formula
SrLiMg3Ag
Alex-ID
agm005045367
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
309.22
ų
Cell a
6.3594
Å
Cell b
7.0576
Å
Cell c
7.7409
Å
α angle
117.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLiMg3Ag
Sr
2.00 · 16.7%
Li
2.00 · 16.7%
Mg
6.00 · 50.0%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-0.0317
eV/atom
Corrected total energy
-22.8573
eV
Raw total energy
-22.8573
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
8.0378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Li3Mg2 LiMg2Ag SrMg2 SrMgAg

Computed at

2022-07-06 00:20:46.939644

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: agm005045367).

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 agm005045367
data_agm005045367
_cell_length_a     6.35935
_cell_length_b     7.05763
_cell_length_c     7.74087
_cell_angle_alpha  117.12080
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.22470
_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
  Sr1 Sr 0.75000 0.28583 0.57165 1.00000
  Sr2 Sr 0.25000 0.71417 0.42835 1.00000
  Li1 Li 0.25000 0.93412 0.86823 1.00000
  Li2 Li 0.75000 0.06588 0.13177 1.00000
  Mg1 Mg 0.25000 0.14470 0.28940 1.00000
  Mg2 Mg 0.00000 0.29160 0.00000 1.00000
  Mg3 Mg 0.50000 0.70840 1.00000 1.00000
  Mg4 Mg 0.50000 0.29160 0.00000 1.00000
  Mg5 Mg 0.00000 0.70840 1.00000 1.00000
  Mg6 Mg 0.75000 0.85530 0.71060 1.00000
  Ag1 Ag 0.25000 0.35725 0.71451 1.00000
  Ag2 Ag 0.75000 0.64275 0.28549 1.00000
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