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LaAg2

Alexandria ALEX

Alex-ID: agm005504869 · Space group: P-62m (#189)

Basic Information

Formula
LaAg2
Alex-ID
agm005504869
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
252.22
ų
Cell a
7.5497
Å
Cell b
7.5497
Å
Cell c
5.1095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAg2
La
3.00 · 33.3%
Ag
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
-0.0746
eV/atom
Corrected total energy
-32.5608
eV
Raw total energy
-32.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3587
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2_1942_spg189

Decomposition

LaAg2

Computed at

2023-03-19 08:53:14.158221

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: agm005504869).

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 agm005504869
data_agm005504869
_cell_length_a     7.54972
_cell_length_b     7.54972
_cell_length_c     5.10953
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       252.21639
_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 0.00000 1.00000
  La3 La 0.66667 0.33333 0.00000 1.00000
  Ag1 Ag 0.00000 0.22398 0.00000 1.00000
  Ag2 Ag 0.00000 0.43292 0.50000 1.00000
  Ag3 Ag 0.22398 0.00000 0.00000 1.00000
  Ag4 Ag 0.77602 0.77602 0.00000 1.00000
  Ag5 Ag 0.43292 0.00000 0.50000 1.00000
  Ag6 Ag 0.56708 0.56708 0.50000 1.00000
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