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K(MgIn)6

Alexandria ALEX

Alex-ID: agm003696151 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
K(MgIn)6
Alex-ID
agm003696151
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
331.07
ų
Cell a
6.2011
Å
Cell b
7.9423
Å
Cell c
7.9423
Å
α angle
78.57
°
β angle
67.02
°
γ angle
67.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(MgIn)6
K
1.00 · 7.7%
Mg
6.00 · 46.2%
In
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0376
eV/atom
Formation energy
-0.0650
eV/atom
Corrected total energy
-28.1331
eV
Raw total energy
-28.1331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_49_spg71

Decomposition

K8In11 K17In41 Mg4In3

Computed at

2022-04-13 10:04:12.644570

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: agm003696151).

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 agm003696151
data_agm003696151
_cell_length_a     6.20110
_cell_length_b     7.94229
_cell_length_c     7.94229
_cell_angle_alpha  78.56668
_cell_angle_beta   67.02157
_cell_angle_gamma  67.02157
_cell_volume       331.06627
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.50000 0.00000 0.50000 1.00000
  Mg5 Mg 0.50000 0.76405 0.23595 1.00000
  Mg6 Mg 0.50000 0.23595 0.76405 1.00000
  In1 In 0.34672 0.65328 0.65328 1.00000
  In2 In 0.65328 0.34672 0.34672 1.00000
  In3 In 0.00000 0.34939 0.65061 1.00000
  In4 In 0.00000 0.65061 0.34939 1.00000
  In5 In 0.31085 0.18915 0.18915 1.00000
  In6 In 0.68915 0.81085 0.81085 1.00000
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