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Li2Ac3Cd4

Alexandria ALEX

Alex-ID: agm005602897 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ac3Cd4
Alex-ID
agm005602897
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.62
ų
Cell a
5.1749
Å
Cell b
6.4147
Å
Cell c
9.1564
Å
α angle
75.58
°
β angle
73.59
°
γ angle
66.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac3Cd4
Li
2.00 · 22.2%
Ac
3.00 · 33.3%
Cd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.2339
eV/atom
Corrected total energy
-21.9524
eV
Raw total energy
-21.9524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

Li2Cd AcCd

Computed at

2023-06-27 08:37:13.484261

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: agm005602897).

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 agm005602897
data_agm005602897
_cell_length_a     5.17487
_cell_length_b     6.41468
_cell_length_c     9.15640
_cell_angle_alpha  75.58313
_cell_angle_beta   73.58563
_cell_angle_gamma  66.21148
_cell_volume       263.61527
_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 0.38235 0.95032 0.28499 1.00000
  Li2 Li 0.61765 0.04968 0.71501 1.00000
  Ac1 Ac 0.33586 0.65902 0.66925 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.66414 0.34098 0.33075 1.00000
  Cd1 Cd 0.27875 0.38021 0.06228 1.00000
  Cd2 Cd 0.72125 0.61979 0.93772 1.00000
  Cd3 Cd 0.06080 0.26656 0.61185 1.00000
  Cd4 Cd 0.93920 0.73344 0.38815 1.00000
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