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Na3MgSb2

Alexandria ALEX

Alex-ID: agm003430892 · Space group: Ibam (#72)

Basic Information

Formula
Na3MgSb2
Alex-ID
agm003430892
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
348.29
ų
Cell a
6.5775
Å
Cell b
6.4855
Å
Cell c
9.3804
Å
α angle
110.22
°
β angle
110.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgSb2
Na
6.00 · 50.0%
Mg
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0807
eV/atom
Formation energy
-0.3759
eV/atom
Corrected total energy
-32.1040
eV
Raw total energy
-32.1040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
8.0692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1407_spg72

Decomposition

Na3Sb NaMgSb NaSb

Computed at

2022-02-13 14:54:03.863508

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: agm003430892).

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 agm003430892
data_agm003430892
_cell_length_a     6.57751
_cell_length_b     6.48555
_cell_length_c     9.38039
_cell_angle_alpha  110.22435
_cell_angle_beta   110.52394
_cell_angle_gamma  90.00000
_cell_volume       348.29008
_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 0.45210 0.68214 0.36428 1.00000
  Na2 Na 0.54790 0.31786 0.63572 1.00000
  Na3 Na 0.08782 0.81786 0.63572 1.00000
  Na4 Na 0.91218 0.18214 0.36428 1.00000
  Na5 Na 0.50000 0.75000 0.00000 1.00000
  Na6 Na 0.50000 0.25000 0.00000 1.00000
  Mg1 Mg 0.00000 0.25000 0.00000 1.00000
  Mg2 Mg 0.00000 0.75000 0.00000 1.00000
  Sb1 Sb 0.33875 0.12105 0.24210 1.00000
  Sb2 Sb 0.66125 0.87895 0.75790 1.00000
  Sb3 Sb 0.09666 0.37895 0.75790 1.00000
  Sb4 Sb 0.90334 0.62105 0.24210 1.00000
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