Navigation

HEAS Data Platform · Materials Science Database

Li3AcAg9

Alexandria ALEX

Alex-ID: agm006018591 · Space group: C2/m (#12)

Basic Information

Formula
Li3AcAg9
Alex-ID
agm006018591
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
246.93
ų
Cell a
5.3621
Å
Cell b
7.2042
Å
Cell c
7.3437
Å
α angle
82.56
°
β angle
68.59
°
γ angle
69.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3AcAg9
Li
3.00 · 23.1%
Ac
1.00 · 7.7%
Ag
9.00 · 69.2%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.1660
eV/atom
Corrected total energy
-37.6685
eV
Raw total energy
-37.6685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

Li3Ag8 AcAg3 LiAg

Computed at

2023-08-09 17:40:30.640238

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: agm006018591).

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 agm006018591
data_agm006018591
_cell_length_a     5.36209
_cell_length_b     7.20417
_cell_length_c     7.34370
_cell_angle_alpha  82.55910
_cell_angle_beta   68.58743
_cell_angle_gamma  69.22339
_cell_volume       246.92754
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.50000 0.00000 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.71603 0.78185 0.77107 1.00000
  Ag2 Ag 0.28397 0.21815 0.22893 1.00000
  Ag3 Ag 0.51291 0.21815 0.77107 1.00000
  Ag4 Ag 0.48709 0.78185 0.22893 1.00000
  Ag5 Ag 0.65086 0.35015 0.35535 1.00000
  Ag6 Ag 0.34914 0.64985 0.64465 1.00000
  Ag7 Ag 0.99379 0.64985 0.35535 1.00000
  Ag8 Ag 0.00621 0.35015 0.64465 1.00000
  Ag9 Ag 0.00000 0.50000 0.00000 1.00000
Get direct link