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La2MgAg6

Alexandria ALEX

Alex-ID: agm005665706 · Space group: P-3m1 (#164)

Basic Information

Formula
La2MgAg6
Alex-ID
agm005665706
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
208.57
ų
Cell a
5.9069
Å
Cell b
6.3849
Å
Cell c
6.3855
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MgAg6
La
2.00 · 22.2%
Mg
1.00 · 11.1%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.2052
eV/atom
Corrected total energy
-30.4035
eV
Raw total energy
-30.4035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.4738
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

LaAg3 La2(MgAg3)3 LaAg2

Computed at

2023-07-12 21:28:09.222952

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: agm005665706).

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 agm005665706
data_agm005665706
_cell_length_a     5.90686
_cell_length_b     6.38489
_cell_length_c     6.38550
_cell_angle_alpha  119.99873
_cell_angle_beta   89.99732
_cell_angle_gamma  89.99909
_cell_volume       208.56514
_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
  La1 La 0.83949 0.66665 0.33331 1.00000
  La2 La 0.16051 0.33335 0.66669 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.32706 0.36312 0.18157 1.00000
  Ag2 Ag 0.32703 0.81841 0.63681 1.00000
  Ag3 Ag 0.32705 0.81845 0.18157 1.00000
  Ag4 Ag 0.67294 0.63688 0.81843 1.00000
  Ag5 Ag 0.67297 0.18159 0.36319 1.00000
  Ag6 Ag 0.67295 0.18155 0.81843 1.00000
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