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Na2Mg2In7

Alexandria ALEX

Alex-ID: agm005571124 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Mg2In7
Alex-ID
agm005571124
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.85
ų
Cell a
5.0112
Å
Cell b
7.8858
Å
Cell c
7.8858
Å
α angle
84.15
°
β angle
78.63
°
γ angle
78.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mg2In7
Na
2.00 · 18.2%
Mg
2.00 · 18.2%
In
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.0033
eV/atom
Corrected total energy
-25.2508
eV
Raw total energy
-25.2508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_250_spg12

Decomposition

MgIn6 NaIn2 Mg4In3

Computed at

2023-06-04 19:26:37.105129

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: agm005571124).

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 agm005571124
data_agm005571124
_cell_length_a     5.01117
_cell_length_b     7.88576
_cell_length_c     7.88576
_cell_angle_alpha  84.14893
_cell_angle_beta   78.62540
_cell_angle_gamma  78.62539
_cell_volume       298.85480
_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 0.78370 0.21630 1.00000
  Na2 Na 0.50000 0.21630 0.78370 1.00000
  Mg1 Mg 0.70380 0.77170 0.77170 1.00000
  Mg2 Mg 0.29620 0.22830 0.22830 1.00000
  In1 In 0.21701 0.96056 0.60708 1.00000
  In2 In 0.78299 0.39292 0.03944 1.00000
  In3 In 0.78299 0.03944 0.39292 1.00000
  In4 In 0.21701 0.60708 0.96056 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.78840 0.43184 0.43184 1.00000
  In7 In 0.21160 0.56816 0.56816 1.00000
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