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Li2Ca5Cd12

Alexandria ALEX

Alex-ID: agm005684192 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ca5Cd12
Alex-ID
agm005684192
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
481.24
ų
Cell a
7.4889
Å
Cell b
7.8872
Å
Cell c
9.0548
Å
α angle
64.18
°
β angle
88.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca5Cd12
Li
2.00 · 10.5%
Ca
5.00 · 26.3%
Cd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.2456
eV/atom
Corrected total energy
-29.5872
eV
Raw total energy
-29.5872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
9.7724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

CaCd2 LiCd

Computed at

2023-06-25 22:44:38.458633

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: agm005684192).

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 agm005684192
data_agm005684192
_cell_length_a     7.48885
_cell_length_b     7.88723
_cell_length_c     9.05485
_cell_angle_alpha  64.18129
_cell_angle_beta   88.49753
_cell_angle_gamma  90.00000
_cell_volume       481.24295
_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 0.69605 0.00000 1.00000
  Li2 Li 1.00000 0.30395 1.00000 1.00000
  Ca1 Ca 0.56416 0.75682 0.48636 1.00000
  Ca2 Ca 0.03139 0.70662 0.58675 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.96861 0.29338 0.41325 1.00000
  Ca5 Ca 0.43584 0.24318 0.51364 1.00000
  Cd1 Cd 0.09498 0.09119 0.81763 1.00000
  Cd2 Cd 0.75247 0.33443 0.71460 1.00000
  Cd3 Cd 0.75247 0.95097 0.71460 1.00000
  Cd4 Cd 0.33626 0.41511 0.78080 1.00000
  Cd5 Cd 0.33626 0.80409 0.78080 1.00000
  Cd6 Cd 0.68777 0.54952 0.90097 1.00000
  Cd7 Cd 0.31223 0.45048 0.09903 1.00000
  Cd8 Cd 0.66374 0.58489 0.21920 1.00000
  Cd9 Cd 0.66374 0.19591 0.21920 1.00000
  Cd10 Cd 0.24753 0.66557 0.28540 1.00000
  Cd11 Cd 0.24753 0.04903 0.28540 1.00000
  Cd12 Cd 0.90502 0.90881 0.18237 1.00000
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