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Li6Ac3Ag5

Alexandria ALEX

Alex-ID: agm005707571 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Li6Ac3Ag5
Alex-ID
agm005707571
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
657.16
ų
Cell a
4.5073
Å
Cell b
10.5564
Å
Cell c
13.8114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ac3Ag5
Li
12.00 · 42.9%
Ac
6.00 · 21.4%
Ag
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-81.0154
eV
Raw total energy
-81.0154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
16.3838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Li3Ag AcAg

Computed at

2023-06-30 10:42:01.436064

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: agm005707571).

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 agm005707571
data_agm005707571
_cell_length_a     4.50731
_cell_length_b     10.55638
_cell_length_c     13.81138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       657.15677
_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 0.00000 0.98418 0.85483 1.00000
  Li2 Li 0.50000 0.01582 0.64517 1.00000
  Li3 Li 0.50000 0.42376 0.81773 1.00000
  Li4 Li 0.50000 0.56545 0.00000 1.00000
  Li5 Li 0.00000 0.43455 0.50000 1.00000
  Li6 Li 0.00000 0.57624 0.68227 1.00000
  Li7 Li 0.00000 0.57624 0.31773 1.00000
  Li8 Li 0.50000 0.96629 0.00000 1.00000
  Li9 Li 0.00000 0.98418 0.14517 1.00000
  Li10 Li 0.50000 0.42376 0.18227 1.00000
  Li11 Li 0.00000 0.03371 0.50000 1.00000
  Li12 Li 0.50000 0.01582 0.35483 1.00000
  Ac1 Ac 0.00000 0.24865 0.69744 1.00000
  Ac2 Ac 0.50000 0.75135 0.19744 1.00000
  Ac3 Ac 0.50000 0.75135 0.80256 1.00000
  Ac4 Ac 0.00000 0.26878 0.00000 1.00000
  Ac5 Ac 0.50000 0.73122 0.50000 1.00000
  Ac6 Ac 0.00000 0.24865 0.30256 1.00000
  Ag1 Ag 0.00000 0.54326 0.88690 1.00000
  Ag2 Ag 0.00000 0.86577 0.65392 1.00000
  Ag3 Ag 0.00000 0.78277 0.00000 1.00000
  Ag4 Ag 0.50000 0.45674 0.61310 1.00000
  Ag5 Ag 0.50000 0.21723 0.50000 1.00000
  Ag6 Ag 0.00000 0.54326 0.11310 1.00000
  Ag7 Ag 0.50000 0.45674 0.38690 1.00000
  Ag8 Ag 0.00000 0.86577 0.34608 1.00000
  Ag9 Ag 0.50000 0.13423 0.84608 1.00000
  Ag10 Ag 0.50000 0.13423 0.15392 1.00000
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