Navigation

HEAS Data Platform · Materials Science Database

Na5(Cd6Ag)2

Alexandria ALEX

Alex-ID: agm005683965 · Space group: C2/m (#12)

Basic Information

Formula
Na5(Cd6Ag)2
Alex-ID
agm005683965
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.67
ų
Cell a
7.5582
Å
Cell b
8.1343
Å
Cell c
8.3452
Å
α angle
60.83
°
β angle
91.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5(Cd6Ag)2
Na
5.00 · 26.3%
Cd
12.00 · 63.2%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.0505
eV/atom
Corrected total energy
-24.3408
eV
Raw total energy
-24.3408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

NaCd2 CdAg

Computed at

2023-06-26 00:27:26.021384

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: agm005683965).

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 agm005683965
data_agm005683965
_cell_length_a     7.55825
_cell_length_b     8.13425
_cell_length_c     8.34520
_cell_angle_alpha  60.83273
_cell_angle_beta   91.96326
_cell_angle_gamma  90.00000
_cell_volume       447.66724
_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
  Na1 Na 0.57191 0.75860 0.48279 1.00000
  Na2 Na 0.99326 0.70042 0.59915 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.00674 0.29958 0.40085 1.00000
  Na5 Na 0.42809 0.24140 0.51721 1.00000
  Cd1 Cd 0.10536 0.08498 0.83003 1.00000
  Cd2 Cd 0.75029 0.33068 0.70629 1.00000
  Cd3 Cd 0.75029 0.96303 0.70629 1.00000
  Cd4 Cd 0.32348 0.42603 0.74824 1.00000
  Cd5 Cd 0.32348 0.82573 0.74824 1.00000
  Cd6 Cd 0.67148 0.55005 0.89990 1.00000
  Cd7 Cd 0.32852 0.44995 0.10010 1.00000
  Cd8 Cd 0.67652 0.57397 0.25176 1.00000
  Cd9 Cd 0.67652 0.17427 0.25176 1.00000
  Cd10 Cd 0.24971 0.66932 0.29371 1.00000
  Cd11 Cd 0.24971 0.03697 0.29371 1.00000
  Cd12 Cd 0.89464 0.91502 0.16997 1.00000
  Ag1 Ag 1.00000 0.68213 1.00000 1.00000
  Ag2 Ag 0.00000 0.31787 0.00000 1.00000
Get direct link