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Na2Zr2Cd3

Alexandria ALEX

Alex-ID: agm010054736 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Na2Zr2Cd3
Alex-ID
agm010054736
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
171.17
ų
Cell a
16.5365
Å
Cell b
16.5365
Å
Cell c
3.2165
Å
α angle
90.00
°
β angle
90.00
°
γ angle
168.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zr2Cd3
Na
2.00 · 28.6%
Zr
2.00 · 28.6%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.0365
eV/atom
Corrected total energy
-22.7607
eV
Raw total energy
-22.7607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
6.7586
Total magnetisation
0.1235
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Na6Cd7 Zr2Cd Na

Computed at

2024-03-31 04:05:08

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: agm010054736).

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 agm010054736
data_agm010054736
_cell_length_a     16.53646
_cell_length_b     16.53646
_cell_length_c     3.21649
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  168.77846
_cell_volume       171.16598
_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 0.29895 0.70105 0.50000 1.00000
  Na2 Na 0.70105 0.29895 0.50000 1.00000
  Zr1 Zr 0.43476 0.56524 0.50000 1.00000
  Zr2 Zr 0.56524 0.43476 0.50000 1.00000
  Cd1 Cd 0.12866 0.87134 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.87134 0.12866 0.00000 1.00000
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