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Na6MgCd2

Alexandria ALEX

Alex-ID: agm005673284 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Na6MgCd2
Alex-ID
agm005673284
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
256.58
ų
Cell a
3.2483
Å
Cell b
9.5499
Å
Cell c
9.5499
Å
α angle
60.01
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6MgCd2
Na
6.00 · 66.7%
Mg
1.00 · 11.1%
Cd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
0.0109
eV/atom
Corrected total energy
-11.2578
eV
Raw total energy
-11.2578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
3.2461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Na2MgCd3 Mg3Cd Na

Computed at

2023-07-12 21:30:49.384872

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: agm005673284).

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 agm005673284
data_agm005673284
_cell_length_a     3.24828
_cell_length_b     9.54993
_cell_length_c     9.54993
_cell_angle_alpha  60.00762
_cell_angle_beta   90.00651
_cell_angle_gamma  90.00651
_cell_volume       256.57684
_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 0.49843 0.66416 0.99995 1.00000
  Na2 Na 0.50157 0.00005 0.33584 1.00000
  Na3 Na 0.50157 0.33584 0.00005 1.00000
  Na4 Na 0.50000 0.66410 0.33590 1.00000
  Na5 Na 0.49843 0.99995 0.66416 1.00000
  Na6 Na 0.50000 0.33590 0.66410 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00003 0.33331 0.33331 1.00000
  Cd2 Cd 0.99997 0.66669 0.66669 1.00000
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