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LiAc2CdAg6

Alexandria ALEX

Alex-ID: agm004928552 · Space group: Immm (#71)

Basic Information

Formula
LiAc2CdAg6
Alex-ID
agm004928552
Elements
4
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
250.33
ų
Cell a
7.0869
Å
Cell b
7.0904
Å
Cell c
7.3358
Å
α angle
58.90
°
β angle
58.89
°
γ angle
90.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2CdAg6
Li
1.00 · 10.0%
Ac
2.00 · 20.0%
Cd
1.00 · 10.0%
Ag
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2173
eV/atom
Formation energy
-0.0416
eV/atom
Corrected total energy
-28.5779
eV
Raw total energy
-28.5779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_930_spg71

Decomposition

AcCdAg2 AcAg3 LiAg

Computed at

2023-01-12 20:06:45.647697

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: agm004928552).

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 agm004928552
data_agm004928552
_cell_length_a     7.08688
_cell_length_b     7.09038
_cell_length_c     7.33582
_cell_angle_alpha  58.90322
_cell_angle_beta   58.89352
_cell_angle_gamma  90.54318
_cell_volume       250.32946
_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
  Ac1 Ac 0.28586 0.71382 0.50020 1.00000
  Ac2 Ac 0.71414 0.28618 0.49980 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.26895 0.73160 0.99980 1.00000
  Ag2 Ag 0.78361 0.78402 0.90778 1.00000
  Ag3 Ag 0.21851 0.21827 0.47519 1.00000
  Ag4 Ag 0.73105 0.26840 0.00020 1.00000
  Ag5 Ag 0.21639 0.21598 0.09222 1.00000
  Ag6 Ag 0.78149 0.78173 0.52481 1.00000
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