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La3Mg2Ag3

Alexandria ALEX

Alex-ID: agm009609281 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La3Mg2Ag3
Alex-ID
agm009609281
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
436.89
ų
Cell a
6.9030
Å
Cell b
6.9030
Å
Cell c
15.1090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Mg2Ag3
La
6.00 · 37.5%
Mg
4.00 · 25.0%
Ag
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.2319
eV/atom
Corrected total energy
-56.7606
eV
Raw total energy
-56.7606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.3227
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C3_119_spg63

Decomposition

LaMgAg LaAg

Computed at

2024-03-28 18:12:56

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: agm009609281).

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 agm009609281
data_agm009609281
_cell_length_a     6.90297
_cell_length_b     6.90297
_cell_length_c     15.10898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.63952
_cell_volume       436.88993
_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 0.06264 0.93736 0.88023 1.00000
  La2 La 0.93736 0.06264 0.38023 1.00000
  La3 La 0.06264 0.93736 0.61977 1.00000
  La4 La 0.93736 0.06264 0.11977 1.00000
  La5 La 0.34832 0.65168 0.75000 1.00000
  La6 La 0.65168 0.34832 0.25000 1.00000
  Mg1 Mg 0.22499 0.77501 0.42274 1.00000
  Mg2 Mg 0.77501 0.22499 0.92274 1.00000
  Mg3 Mg 0.22499 0.77501 0.07726 1.00000
  Mg4 Mg 0.77501 0.22499 0.57726 1.00000
  Ag1 Ag 0.39887 0.60113 0.96075 1.00000
  Ag2 Ag 0.60113 0.39887 0.46075 1.00000
  Ag3 Ag 0.39887 0.60113 0.53925 1.00000
  Ag4 Ag 0.60113 0.39887 0.03925 1.00000
  Ag5 Ag 0.66198 0.33802 0.75000 1.00000
  Ag6 Ag 0.33802 0.66198 0.25000 1.00000
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