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Na2MgIn3

Alexandria ALEX

Alex-ID: agm019316073 · Space group: Imm2 (#44)

Basic Information

Formula
Na2MgIn3
Alex-ID
agm019316073
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
158.70
ų
Cell a
6.2318
Å
Cell b
6.2318
Å
Cell c
6.8732
Å
α angle
55.89
°
β angle
124.11
°
γ angle
130.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgIn3
Na
2.00 · 33.3%
Mg
1.00 · 16.7%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.0727
eV/atom
Corrected total energy
-12.9775
eV
Raw total energy
-12.9775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

NaIn2 Mg4In3 NaIn

Computed at

2025-04-13 16:55:34

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: agm019316073).

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 agm019316073
data_agm019316073
_cell_length_a     6.23176
_cell_length_b     6.23176
_cell_length_c     6.87319
_cell_angle_alpha  55.89028
_cell_angle_beta   124.10972
_cell_angle_gamma  130.97286
_cell_volume       158.70102
_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 0.50065 0.49935 0.24816 1.00000
  Na2 Na 0.50068 0.49932 0.75227 1.00000
  Mg1 Mg 0.83242 0.16758 0.33259 1.00000
  In1 In 0.16360 0.83640 0.66334 1.00000
  In2 In 0.17104 0.82896 0.16921 1.00000
  In3 In 0.83446 0.16554 0.83442 1.00000
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