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Na3MgIn2

Alexandria ALEX

Alex-ID: agm071996109 · Space group: P6/mmm (#191)

Basic Information

Formula
Na3MgIn2
Alex-ID
agm071996109
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
174.24
ų
Cell a
6.0364
Å
Cell b
6.0364
Å
Cell c
5.5216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgIn2
Na
3.00 · 50.0%
Mg
1.00 · 16.7%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
0.1012
eV/atom
Corrected total energy
-10.4837
eV
Raw total energy
-10.4837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6765
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_659_spg191

Decomposition

NaMgIn Na2In

Computed at

2025-04-13 19:27:20

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: agm071996109).

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 agm071996109
data_agm071996109
_cell_length_a     6.03642
_cell_length_b     6.03642
_cell_length_c     5.52157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.24161
_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 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.66667 0.33333 0.00000 1.00000
  In2 In 0.33333 0.66667 0.00000 1.00000
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