Navigation

HEAS Data Platform · Materials Science Database

La5Zn2Ag5

Alexandria ALEX

Alex-ID: agm005666205 · Space group: C2/m (#12)

Basic Information

Formula
La5Zn2Ag5
Alex-ID
agm005666205
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.67
ų
Cell a
4.5073
Å
Cell b
8.5607
Å
Cell c
8.8960
Å
α angle
89.65
°
β angle
75.33
°
γ angle
74.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Zn2Ag5
La
5.00 · 41.7%
Zn
2.00 · 16.7%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.2496
eV/atom
Corrected total energy
-44.4451
eV
Raw total energy
-44.4451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
11.1474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_26_spg12

Decomposition

La4Zn3Ag5 La3ZnAg2 LaAg

Computed at

2023-06-19 14:38:10.324648

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: agm005666205).

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 agm005666205
data_agm005666205
_cell_length_a     4.50730
_cell_length_b     8.56066
_cell_length_c     8.89599
_cell_angle_alpha  89.65100
_cell_angle_beta   75.32515
_cell_angle_gamma  74.73661
_cell_volume       319.66930
_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 0.50000 0.50000 1.00000
  La2 La 0.69003 0.71029 0.90964 1.00000
  La3 La 0.38275 0.91907 0.31543 1.00000
  La4 La 0.61725 0.08093 0.68457 1.00000
  La5 La 0.30997 0.28971 0.09036 1.00000
  Zn1 Zn 0.38609 0.46811 0.75972 1.00000
  Zn2 Zn 0.61391 0.53189 0.24028 1.00000
  Ag1 Ag 0.71606 0.21966 0.34822 1.00000
  Ag2 Ag 0.92509 0.31482 0.83500 1.00000
  Ag3 Ag 0.07491 0.68518 0.16501 1.00000
  Ag4 Ag 0.28394 0.78034 0.65178 1.00000
  Ag5 Ag 0.00000 0.00000 0.00000 1.00000
Get direct link