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Na3Mg5

Alexandria ALEX

Alex-ID: agm005494968 · Space group: Cmmm (#65)

Basic Information

Formula
Na3Mg5
Alex-ID
agm005494968
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.34
ų
Cell a
6.6216
Å
Cell b
6.6216
Å
Cell c
4.9909
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Mg5
Na
3.00 · 37.5%
Mg
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
0.1072
eV/atom
Corrected total energy
-11.0727
eV
Raw total energy
-11.0727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Mg Na

Computed at

2023-03-19 02:41:35.720105

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: agm005494968).

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 agm005494968
data_agm005494968
_cell_length_a     6.62159
_cell_length_b     6.62159
_cell_length_c     4.99092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.03314
_cell_volume       211.33990
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.73987 0.73987 0.50000 1.00000
  Na3 Na 0.26013 0.26013 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.76565 0.23435 0.50000 1.00000
  Mg5 Mg 0.23435 0.76565 0.50000 1.00000
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