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La2Cd12Ag5

Alexandria ALEX

Alex-ID: agm005676872 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Cd12Ag5
Alex-ID
agm005676872
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
426.40
ų
Cell a
7.5857
Å
Cell b
7.5857
Å
Cell c
7.5857
Å
α angle
82.58
°
β angle
82.58
°
γ angle
82.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cd12Ag5
La
2.00 · 10.5%
Cd
12.00 · 63.2%
Ag
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.1757
eV/atom
Corrected total energy
-38.5330
eV
Raw total energy
-38.5330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

LaCd9Ag2 La(CdAg2)2 La13Cd58

Computed at

2023-06-23 01:28:17.543007

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: agm005676872).

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 agm005676872
data_agm005676872
_cell_length_a     7.58571
_cell_length_b     7.58571
_cell_length_c     7.58571
_cell_angle_alpha  82.57538
_cell_angle_beta   82.57538
_cell_angle_gamma  82.57539
_cell_volume       426.39624
_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
  La1 La 0.66369 0.66369 0.66369 1.00000
  La2 La 0.33631 0.33631 0.33631 1.00000
  Cd1 Cd 0.29500 0.70500 1.00000 1.00000
  Cd2 Cd 0.70500 0.00000 0.29500 1.00000
  Cd3 Cd 0.00000 0.29500 0.70500 1.00000
  Cd4 Cd 0.70500 0.29500 0.00000 1.00000
  Cd5 Cd 0.29500 1.00000 0.70500 1.00000
  Cd6 Cd 1.00000 0.70500 0.29500 1.00000
  Cd7 Cd 0.35050 0.35050 0.84949 1.00000
  Cd8 Cd 0.35050 0.84949 0.35050 1.00000
  Cd9 Cd 0.84949 0.35050 0.35050 1.00000
  Cd10 Cd 0.64950 0.15051 0.64950 1.00000
  Cd11 Cd 0.64950 0.64950 0.15051 1.00000
  Cd12 Cd 0.15051 0.64950 0.64950 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Ag4 Ag 0.89548 0.89548 0.89548 1.00000
  Ag5 Ag 0.10452 0.10452 0.10452 1.00000
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