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La2MgAg3

Alexandria ALEX

Alex-ID: agm005683147 · Space group: P-3m1 (#164)

Basic Information

Formula
La2MgAg3
Alex-ID
agm005683147
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
303.90
ų
Cell a
5.2613
Å
Cell b
5.2613
Å
Cell c
12.6769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2MgAg3
La
4.00 · 33.3%
Mg
2.00 · 16.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.2552
eV/atom
Corrected total energy
-43.0694
eV
Raw total energy
-43.0694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

LaMgAg LaAg2

Computed at

2023-08-22 15:38:13.414831

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: agm005683147).

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 agm005683147
data_agm005683147
_cell_length_a     5.26128
_cell_length_b     5.26129
_cell_length_c     12.67693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.89844
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.33333 0.66667 0.18116 1.00000
  La3 La 0.66667 0.33333 0.81884 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.33333 0.66667 0.66291 1.00000
  Mg2 Mg 0.66667 0.33333 0.33709 1.00000
  Ag1 Ag 0.33333 0.66667 0.42923 1.00000
  Ag2 Ag 0.66667 0.33333 0.09745 1.00000
  Ag3 Ag 0.00000 0.00000 0.74683 1.00000
  Ag4 Ag 0.00000 0.00000 0.25317 1.00000
  Ag5 Ag 0.33333 0.66667 0.90255 1.00000
  Ag6 Ag 0.66667 0.33333 0.57077 1.00000
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