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SrMgIn6

Alexandria ALEX

Alex-ID: agm005806869 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
SrMgIn6
Alex-ID
agm005806869
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
220.43
ų
Cell a
4.9669
Å
Cell b
6.9540
Å
Cell c
6.9540
Å
α angle
113.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMgIn6
Sr
1.00 · 12.5%
Mg
1.00 · 12.5%
In
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.1216
eV/atom
Corrected total energy
-20.8748
eV
Raw total energy
-20.8748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1056
eV
DOS at Fermi level
2.8318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_547_spg38

Decomposition

MgIn6 Mg4In3 SrIn2

Computed at

2023-07-24 23:28:56.870350

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: agm005806869).

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 agm005806869
data_agm005806869
_cell_length_a     4.96687
_cell_length_b     6.95396
_cell_length_c     6.95396
_cell_angle_alpha  113.40236
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.42767
_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
  Sr1 Sr 0.50000 0.38591 0.61409 1.00000
  Mg1 Mg 0.00000 0.12560 0.87440 1.00000
  In1 In 0.00000 0.04061 0.37024 1.00000
  In2 In 0.00000 0.62976 0.95939 1.00000
  In3 In 0.00000 0.58234 0.41766 1.00000
  In4 In 0.50000 0.41371 0.11662 1.00000
  In5 In 0.50000 0.88338 0.58629 1.00000
  In6 In 0.50000 0.93838 0.06162 1.00000
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