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Na(Mg2Cd3)2

Alexandria ALEX

Alex-ID: agm003661591 · Space group: I-42m (#121)

Basic Information

Formula
Na(Mg2Cd3)2
Alex-ID
agm003661591
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
291.80
ų
Cell a
7.5691
Å
Cell b
7.5691
Å
Cell c
7.5691
Å
α angle
84.98
°
β angle
122.94
°
γ angle
122.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Mg2Cd3)2
Na
1.00 · 9.1%
Mg
4.00 · 36.4%
Cd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
0.0757
eV/atom
Corrected total energy
-12.4058
eV
Raw total energy
-12.4058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

MgCd NaCd2

Computed at

2022-04-08 12:00:18.376613

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: agm003661591).

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 agm003661591
data_agm003661591
_cell_length_a     7.56907
_cell_length_b     7.56907
_cell_length_c     7.56907
_cell_angle_alpha  84.98486
_cell_angle_beta   122.93652
_cell_angle_gamma  122.93652
_cell_volume       291.79862
_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 1.00000 0.24280 0.56230 1.00000
  Mg2 Mg 0.68050 0.43770 0.43770 1.00000
  Mg3 Mg 1.00000 0.56230 0.24280 1.00000
  Mg4 Mg 0.31950 0.75720 0.75720 1.00000
  Cd1 Cd 0.00000 0.90725 0.43071 1.00000
  Cd2 Cd 0.00000 0.43071 0.90725 1.00000
  Cd3 Cd 0.52346 0.09275 0.09275 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.47654 0.56929 0.56929 1.00000
  Cd6 Cd 0.50000 0.50000 0.00000 1.00000
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