Navigation

HEAS Data Platform · Materials Science Database

La5ZnAg

Alexandria ALEX

Alex-ID: agm003759793 · Space group: Cmcm (#63)

Basic Information

Formula
La5ZnAg
Alex-ID
agm003759793
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
430.25
ų
Cell a
8.8998
Å
Cell b
8.8998
Å
Cell c
5.8432
Å
α angle
90.04
°
β angle
90.04
°
γ angle
111.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5ZnAg
La
10.00 · 71.4%
Zn
2.00 · 14.3%
Ag
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.0582
eV/atom
Corrected total energy
-58.3479
eV
Raw total energy
-58.3479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
19.3551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_434_spg63

Decomposition

La3ZnAg2 La3Ag La4Zn

Computed at

2022-04-20 00:30:03.165605

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: agm003759793).

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 agm003759793
data_agm003759793
_cell_length_a     8.89976
_cell_length_b     8.89976
_cell_length_c     5.84323
_cell_angle_alpha  90.04128
_cell_angle_beta   90.04128
_cell_angle_gamma  111.62127
_cell_volume       430.25291
_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 0.98566 0.63380 0.24981 1.00000
  La2 La 0.24226 0.40399 0.25070 1.00000
  La3 La 0.63380 0.98566 0.74981 1.00000
  La4 La 0.79564 0.20436 0.25000 1.00000
  La5 La 0.59601 0.75774 0.24930 1.00000
  La6 La 0.40399 0.24226 0.75070 1.00000
  La7 La 0.20436 0.79564 0.75000 1.00000
  La8 La 0.36620 0.01434 0.25019 1.00000
  La9 La 0.75774 0.59601 0.74930 1.00000
  La10 La 0.01434 0.36620 0.75019 1.00000
  Zn1 Zn 0.58972 0.41028 0.25000 1.00000
  Zn2 Zn 0.41028 0.58972 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
Get direct link