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Na(MgCd5)2

Alexandria ALEX

Alex-ID: agm003385983 · Space group: Fmmm (#69)

Basic Information

Formula
Na(MgCd5)2
Alex-ID
agm003385983
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
306.55
ų
Cell a
6.0591
Å
Cell b
7.7681
Å
Cell c
7.6945
Å
α angle
81.17
°
β angle
66.81
°
γ angle
67.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(MgCd5)2
Na
1.00 · 7.7%
Mg
2.00 · 15.4%
Cd
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-14.1784
eV
Raw total energy
-14.1784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Na2Cd11 MgCd3 NaCd2

Computed at

2022-02-12 11:50:25.099555

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: agm003385983).

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 agm003385983
data_agm003385983
_cell_length_a     6.05909
_cell_length_b     7.76807
_cell_length_c     7.69455
_cell_angle_alpha  81.16711
_cell_angle_beta   66.81344
_cell_angle_gamma  67.04552
_cell_volume       306.54849
_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 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.34793 0.64968 0.65446 1.00000
  Cd2 Cd 0.65207 0.35032 0.34554 1.00000
  Cd3 Cd 0.99761 0.35032 0.65446 1.00000
  Cd4 Cd 0.00239 0.64968 0.34554 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.28394 0.21821 0.21390 1.00000
  Cd8 Cd 0.71606 0.78179 0.78610 1.00000
  Cd9 Cd 0.50215 0.78179 0.21390 1.00000
  Cd10 Cd 0.49785 0.21821 0.78610 1.00000
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