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Li2Ca12Pd5

Alexandria ALEX

Alex-ID: agm005653137 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ca12Pd5
Alex-ID
agm005653137
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
589.76
ų
Cell a
7.7750
Å
Cell b
7.9152
Å
Cell c
11.0081
Å
α angle
88.29
°
β angle
90.00
°
γ angle
119.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca12Pd5
Li
2.00 · 10.5%
Ca
12.00 · 63.2%
Pd
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.3530
eV/atom
Corrected total energy
-60.5242
eV
Raw total energy
-60.5242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
11.3745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_403_spg12

Decomposition

Li2CaPd Ca5Pd2 Li

Computed at

2023-06-26 00:30:03.845466

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: agm005653137).

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 agm005653137
data_agm005653137
_cell_length_a     7.77496
_cell_length_b     7.91521
_cell_length_c     11.00815
_cell_angle_alpha  88.29288
_cell_angle_beta   90.00000
_cell_angle_gamma  119.41558
_cell_volume       589.76459
_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 0.23793 0.00000 0.00000 1.00000
  Li2 Li 0.76207 0.00000 0.00000 1.00000
  Ca1 Ca 0.03492 0.06984 0.24694 1.00000
  Ca2 Ca 0.99684 0.47859 0.84275 1.00000
  Ca3 Ca 0.48175 0.47859 0.84275 1.00000
  Ca4 Ca 0.86648 0.26383 0.50210 1.00000
  Ca5 Ca 0.39736 0.26383 0.50210 1.00000
  Ca6 Ca 0.51460 0.02919 0.77751 1.00000
  Ca7 Ca 0.48540 0.97081 0.22249 1.00000
  Ca8 Ca 0.13352 0.73617 0.49790 1.00000
  Ca9 Ca 0.60264 0.73617 0.49790 1.00000
  Ca10 Ca 0.00316 0.52141 0.15725 1.00000
  Ca11 Ca 0.51825 0.52141 0.15725 1.00000
  Ca12 Ca 0.96508 0.93016 0.75306 1.00000
  Pd1 Pd 0.75583 0.51167 0.64811 1.00000
  Pd2 Pd 0.62857 0.25715 0.01128 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.37143 0.74285 0.98872 1.00000
  Pd5 Pd 0.24417 0.48833 0.35189 1.00000
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