Navigation

HEAS Data Platform · Materials Science Database

La6YAg5

Alexandria ALEX

Alex-ID: agm006136393 · Space group: Cmmm (#65)

Basic Information

Formula
La6YAg5
Alex-ID
agm006136393
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
347.18
ų
Cell a
5.4095
Å
Cell b
7.7429
Å
Cell c
8.7177
Å
α angle
90.00
°
β angle
108.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6YAg5
Y
1.00 · 8.3%
Ag
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.1684
eV/atom
Corrected total energy
-52.3042
eV
Raw total energy
-52.3042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.5710
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

LaY4Ag5 La3Ag LaAg

Computed at

2023-09-12 05:56:46.529021

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: agm006136393).

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 agm006136393
data_agm006136393
_cell_length_a     5.40955
_cell_length_b     7.74289
_cell_length_c     8.71766
_cell_angle_alpha  89.99928
_cell_angle_beta   108.04672
_cell_angle_gamma  89.99987
_cell_volume       347.18046
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.66684 0.50002 0.33453 1.00000
  Ag2 Ag 0.35578 0.99999 0.71128 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.64422 0.00002 0.28872 1.00000
  Ag5 Ag 0.33316 0.49998 0.66547 1.00000
  La1 La 0.82378 0.75334 0.64725 1.00000
  La2 La 0.82377 0.24661 0.64720 1.00000
  La3 La 0.49999 0.27422 0.99997 1.00000
  La4 La 0.50001 0.72578 0.00003 1.00000
  La5 La 0.17623 0.75339 0.35280 1.00000
  La6 La 0.17622 0.24666 0.35275 1.00000
Get direct link