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Na3CdAg

Alexandria ALEX

Alex-ID: agm003714036 · Space group: R3m (#160)

Basic Information

Formula
Na3CdAg
Alex-ID
agm003714036
Elements
3
Sites
5
Space group
R3m (#160)
Crystal system
trigonal
Volume
166.33
ų
Cell a
5.4616
Å
Cell b
6.2032
Å
Cell c
6.2032
Å
α angle
68.23
°
β angle
72.93
°
γ angle
107.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CdAg
Na
3.00 · 60.0%
Cd
1.00 · 20.0%
Ag
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
0.0939
eV/atom
Corrected total energy
-7.2623
eV
Raw total energy
-7.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1527_spg160

Decomposition

Na2Cd3Ag Na2CdAg3 Na

Computed at

2022-04-16 05:01:37.605826

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: agm003714036).

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 agm003714036
data_agm003714036
_cell_length_a     5.46159
_cell_length_b     6.20318
_cell_length_c     6.20318
_cell_angle_alpha  68.23496
_cell_angle_beta   72.93338
_cell_angle_gamma  107.06662
_cell_volume       166.32680
_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 0.91140 0.47387 1.00000 1.00000
  Na2 Na 0.91140 0.00000 0.52613 1.00000
  Na3 Na 0.43754 0.52613 0.47387 1.00000
  Cd1 Cd 0.06017 1.00000 0.00000 1.00000
  Ag1 Ag 0.55448 0.00000 1.00000 1.00000
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