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Li2Ac5Cd12

Alexandria ALEX

Alex-ID: agm005684200 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ac5Cd12
Alex-ID
agm005684200
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
536.75
ų
Cell a
7.5328
Å
Cell b
7.8469
Å
Cell c
9.9226
Å
α angle
66.71
°
β angle
85.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ac5Cd12
Li
2.00 · 10.5%
Ac
5.00 · 26.3%
Cd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.2267
eV/atom
Corrected total energy
-39.7599
eV
Raw total energy
-39.7599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Li2AcCd4 AcCd2

Computed at

2023-06-25 23:04:35.112642

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: agm005684200).

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 agm005684200
data_agm005684200
_cell_length_a     7.53281
_cell_length_b     7.84688
_cell_length_c     9.92262
_cell_angle_alpha  66.70885
_cell_angle_beta   85.49765
_cell_angle_gamma  90.00000
_cell_volume       536.74927
_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 1.00000 0.70591 0.00000 1.00000
  Li2 Li 0.00000 0.29409 1.00000 1.00000
  Ac1 Ac 0.58775 0.75898 0.48203 1.00000
  Ac2 Ac 0.05554 0.70399 0.59202 1.00000
  Ac3 Ac 0.50000 0.00000 0.00000 1.00000
  Ac4 Ac 0.94446 0.29601 0.40798 1.00000
  Ac5 Ac 0.41225 0.24102 0.51797 1.00000
  Cd1 Cd 0.07627 0.09355 0.81290 1.00000
  Cd2 Cd 0.75259 0.33778 0.71798 1.00000
  Cd3 Cd 0.75259 0.94424 0.71798 1.00000
  Cd4 Cd 0.34392 0.41142 0.79726 1.00000
  Cd5 Cd 0.34392 0.79132 0.79726 1.00000
  Cd6 Cd 0.69378 0.54550 0.90899 1.00000
  Cd7 Cd 0.30622 0.45450 0.09101 1.00000
  Cd8 Cd 0.65608 0.58858 0.20274 1.00000
  Cd9 Cd 0.65608 0.20868 0.20274 1.00000
  Cd10 Cd 0.24741 0.66222 0.28202 1.00000
  Cd11 Cd 0.24741 0.05576 0.28202 1.00000
  Cd12 Cd 0.92373 0.90645 0.18710 1.00000
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