Navigation

HEAS Data Platform · Materials Science Database

LiY2CoAg

Alexandria ALEX

Alex-ID: agm050717147 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LiY2CoAg
Alex-ID
agm050717147
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
218.76
ų
Cell a
7.5160
Å
Cell b
3.8797
Å
Cell c
8.1392
Å
α angle
90.00
°
β angle
112.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY2CoAg
Li
2.00 · 20.0%
Y
4.00 · 40.0%
Co
2.00 · 20.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.1970
eV/atom
Corrected total energy
-51.6004
eV
Raw total energy
-51.6004
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
9.3650
Total magnetisation
-0.0086
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Y12Co6Ag YCo Li3Ag YAg

Computed at

2024-12-28 03:39:53

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: agm050717147).

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 agm050717147
data_agm050717147
_cell_length_a     7.51605
_cell_length_b     3.87968
_cell_length_c     8.13920
_cell_angle_alpha  90.00000
_cell_angle_beta   112.82213
_cell_angle_gamma  90.00000
_cell_volume       218.75761
_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
  Li1 Li 0.65610 0.75000 0.56957 1.00000
  Li2 Li 0.34390 0.25000 0.43043 1.00000
  Y1 Y 0.65049 0.25000 0.89530 1.00000
  Y2 Y 0.02791 0.25000 0.71546 1.00000
  Y3 Y 0.34951 0.75000 0.10470 1.00000
  Y4 Y 0.97209 0.75000 0.28454 1.00000
  Co1 Co 0.93544 0.75000 0.92540 1.00000
  Co2 Co 0.06456 0.25000 0.07460 1.00000
  Ag1 Ag 0.32397 0.75000 0.67089 1.00000
  Ag2 Ag 0.67603 0.25000 0.32911 1.00000
Get direct link