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Na2(MgIn)5

Alexandria ALEX

Alex-ID: agm005663735 · Space group: C2/m (#12)

Basic Information

Formula
Na2(MgIn)5
Alex-ID
agm005663735
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.08
ų
Cell a
4.5683
Å
Cell b
7.2395
Å
Cell c
9.8101
Å
α angle
73.16
°
β angle
76.54
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(MgIn)5
Na
2.00 · 16.7%
Mg
5.00 · 41.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-0.0572
eV/atom
Corrected total energy
-25.1453
eV
Raw total energy
-25.1453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Mg3In Mg4In3 NaIn

Computed at

2023-06-19 03:14:51.614577

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: agm005663735).

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 agm005663735
data_agm005663735
_cell_length_a     4.56830
_cell_length_b     7.23947
_cell_length_c     9.81012
_cell_angle_alpha  73.16499
_cell_angle_beta   76.53590
_cell_angle_gamma  71.60820
_cell_volume       291.07874
_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 0.91918 0.41160 0.75004 1.00000
  Na2 Na 0.08082 0.58840 0.24996 1.00000
  Mg1 Mg 0.83425 0.83519 0.49630 1.00000
  Mg2 Mg 0.24693 0.75247 0.75367 1.00000
  Mg3 Mg 0.75307 0.24753 0.24633 1.00000
  Mg4 Mg 0.16575 0.16481 0.50370 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.33886 0.32759 0.99470 1.00000
  In3 In 0.40202 0.93803 0.25794 1.00000
  In4 In 0.59798 0.06197 0.74206 1.00000
  In5 In 0.66114 0.67241 0.00530 1.00000
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