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Li12Ca5Cd2

Alexandria ALEX

Alex-ID: agm005684183 · Space group: C2/m (#12)

Basic Information

Formula
Li12Ca5Cd2
Alex-ID
agm005684183
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
488.79
ų
Cell a
7.5531
Å
Cell b
8.0746
Å
Cell c
8.9770
Å
α angle
63.27
°
β angle
88.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12Ca5Cd2
Li
12.00 · 63.2%
Ca
5.00 · 26.3%
Cd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.0229
eV/atom
Corrected total energy
-35.2584
eV
Raw total energy
-35.2584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
12.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

Li2Ca Li3Ca2Cd Li

Computed at

2023-06-25 21:55:54.647027

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: agm005684183).

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 agm005684183
data_agm005684183
_cell_length_a     7.55311
_cell_length_b     8.07460
_cell_length_c     8.97702
_cell_angle_alpha  63.27319
_cell_angle_beta   88.48559
_cell_angle_gamma  90.00000
_cell_volume       488.78540
_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 0.08570 0.08307 0.83386 1.00000
  Li2 Li 0.76647 0.32606 0.73994 1.00000
  Li3 Li 0.76647 0.93400 0.73994 1.00000
  Li4 Li 0.33303 0.40120 0.80508 1.00000
  Li5 Li 0.33303 0.79372 0.80508 1.00000
  Li6 Li 0.67068 0.55041 0.89917 1.00000
  Li7 Li 0.32932 0.44959 0.10083 1.00000
  Li8 Li 0.66697 0.59880 0.19492 1.00000
  Li9 Li 0.66697 0.20628 0.19492 1.00000
  Li10 Li 0.23353 0.67394 0.26006 1.00000
  Li11 Li 0.23353 0.06600 0.26006 1.00000
  Li12 Li 0.91430 0.91693 0.16614 1.00000
  Ca1 Ca 0.55592 0.75832 0.48335 1.00000
  Ca2 Ca 0.03600 0.70017 0.59965 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.96400 0.29983 0.40035 1.00000
  Ca5 Ca 0.44408 0.24168 0.51665 1.00000
  Cd1 Cd 1.00000 0.68451 0.00000 1.00000
  Cd2 Cd 0.00000 0.31549 1.00000 1.00000
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