Navigation

HEAS Data Platform · Materials Science Database

La3Zr5Ag2

Alexandria ALEX

Alex-ID: agm012288872 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La3Zr5Ag2
Alex-ID
agm012288872
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
521.67
ų
Cell a
8.0932
Å
Cell b
8.1946
Å
Cell c
8.7448
Å
α angle
70.89
°
β angle
72.69
°
γ angle
80.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Zr5Ag2
La
6.00 · 30.0%
Zr
10.00 · 50.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-125.3679
eV
Raw total energy
-125.3679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
23.2537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_158_spg2

Decomposition

La3Ag Zr LaAg

Computed at

2024-06-28 15:28:44.828011

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: agm012288872).

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 agm012288872
data_agm012288872
_cell_length_a     8.09321
_cell_length_b     8.19462
_cell_length_c     8.74484
_cell_angle_alpha  70.88694
_cell_angle_beta   72.69315
_cell_angle_gamma  80.44863
_cell_volume       521.67232
_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 0.67305 0.91872 0.06858 1.00000
  La2 La 0.32695 0.08128 0.93142 1.00000
  La3 La 0.65772 0.34973 0.71359 1.00000
  La4 La 0.34228 0.65027 0.28641 1.00000
  La5 La 0.11137 0.87998 0.71565 1.00000
  La6 La 0.88863 0.12002 0.28435 1.00000
  Zr1 Zr 0.84732 0.53994 0.91229 1.00000
  Zr2 Zr 0.15268 0.46006 0.08771 1.00000
  Zr3 Zr 0.53180 0.79055 0.49166 1.00000
  Zr4 Zr 0.08250 0.32263 0.48732 1.00000
  Zr5 Zr 0.46820 0.20945 0.50834 1.00000
  Zr6 Zr 0.91750 0.67737 0.51268 1.00000
  Zr7 Zr 0.76621 0.51501 0.30616 1.00000
  Zr8 Zr 0.23379 0.48499 0.69384 1.00000
  Zr9 Zr 0.53554 0.33222 0.13070 1.00000
  Zr10 Zr 0.46446 0.66778 0.86930 1.00000
  Ag1 Ag 0.03931 0.80358 0.10904 1.00000
  Ag2 Ag 0.96069 0.19642 0.89096 1.00000
  Ag3 Ag 0.29141 0.06103 0.31408 1.00000
  Ag4 Ag 0.70859 0.93897 0.68592 1.00000
Get direct link