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La5Ag4

Alexandria ALEX

Alex-ID: agm005503164 · Space group: I4/mmm (#139)

Basic Information

Formula
La5Ag4
Alex-ID
agm005503164
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.21
ų
Cell a
7.3282
Å
Cell b
7.3282
Å
Cell c
7.3282
Å
α angle
97.33
°
β angle
97.33
°
γ angle
138.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ag4
La
5.00 · 55.6%
Ag
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2154
eV/atom
Formation energy
-0.0169
eV/atom
Corrected total energy
-36.1941
eV
Raw total energy
-36.1941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

La3Ag LaAg

Computed at

2023-03-19 08:59:49.861568

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: agm005503164).

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 agm005503164
data_agm005503164
_cell_length_a     7.32816
_cell_length_b     7.32816
_cell_length_c     7.32816
_cell_angle_alpha  97.32568
_cell_angle_beta   97.32568
_cell_angle_gamma  138.15754
_cell_volume       245.21466
_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 0.00000 1.00000
  La2 La 0.33032 0.33032 0.66063 1.00000
  La3 La 0.33032 0.66968 0.00000 1.00000
  La4 La 0.66968 0.33032 0.00000 1.00000
  La5 La 0.66968 0.66968 0.33937 1.00000
  Ag1 Ag 0.00000 0.35170 0.35170 1.00000
  Ag2 Ag 0.00000 0.64830 0.64830 1.00000
  Ag3 Ag 0.35170 0.00000 0.35170 1.00000
  Ag4 Ag 0.64830 0.00000 0.64830 1.00000
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