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Na2MgIn

Alexandria ALEX

Alex-ID: agm005654962 · Space group: C2/m (#12)

Basic Information

Formula
Na2MgIn
Alex-ID
agm005654962
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.16
ų
Cell a
3.5072
Å
Cell b
5.7107
Å
Cell c
11.9294
Å
α angle
100.17
°
β angle
89.28
°
γ angle
108.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgIn
Na
4.00 · 50.0%
Mg
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.0336
eV/atom
Corrected total energy
-14.2731
eV
Raw total energy
-14.2731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
4.4869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9198_spg12

Decomposition

Mg3In Na2In Na

Computed at

2023-07-12 07:06:17.583719

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: agm005654962).

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 agm005654962
data_agm005654962
_cell_length_a     3.50720
_cell_length_b     5.71075
_cell_length_c     11.92943
_cell_angle_alpha  100.16766
_cell_angle_beta   89.27915
_cell_angle_gamma  108.95944
_cell_volume       222.16285
_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 0.15286 0.29520 0.71412 1.00000
  Na2 Na 0.84714 0.70480 0.28588 1.00000
  Na3 Na 0.61241 0.22843 0.41427 1.00000
  Na4 Na 0.38759 0.77157 0.58573 1.00000
  Mg1 Mg 0.63064 0.26063 0.94840 1.00000
  Mg2 Mg 0.36936 0.73937 0.05160 1.00000
  In1 In 0.09875 0.21205 0.16086 1.00000
  In2 In 0.90125 0.78795 0.83914 1.00000
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