Navigation

HEAS Data Platform · Materials Science Database

NaMg14Cd

Alexandria ALEX

Alex-ID: agm005226422 · Space group: P-6m2 (#187)

Basic Information

Formula
NaMg14Cd
Alex-ID
agm005226422
Elements
3
Sites
16
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
370.47
ų
Cell a
6.3669
Å
Cell b
6.3669
Å
Cell c
10.5529
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMg14Cd
Na
1.00 · 6.3%
Mg
14.00 · 87.5%
Cd
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-24.5317
eV
Raw total energy
-24.5317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_2_spg38

Decomposition

Mg3Cd Na Mg

Computed at

2023-05-07 07:35:07.735407

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: agm005226422).

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 agm005226422
data_agm005226422
_cell_length_a     6.36689
_cell_length_b     6.36689
_cell_length_c     10.55293
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       370.47445
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00373 0.50186 0.00000 1.00000
  Mg2 Mg 0.99674 0.49837 0.50000 1.00000
  Mg3 Mg 0.49814 0.99627 0.00000 1.00000
  Mg4 Mg 0.50163 0.00326 0.50000 1.00000
  Mg5 Mg 0.49814 0.50186 0.00000 1.00000
  Mg6 Mg 0.50163 0.49837 0.50000 1.00000
  Mg7 Mg 0.16771 0.83229 0.25393 1.00000
  Mg8 Mg 0.16771 0.83229 0.74607 1.00000
  Mg9 Mg 0.16771 0.33541 0.25393 1.00000
  Mg10 Mg 0.16771 0.33541 0.74607 1.00000
  Mg11 Mg 0.66459 0.83229 0.25393 1.00000
  Mg12 Mg 0.66459 0.83229 0.74607 1.00000
  Mg13 Mg 0.66667 0.33333 0.24288 1.00000
  Mg14 Mg 0.66667 0.33333 0.75712 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
Get direct link