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SrMg2AlIn4

Alexandria ALEX

Alex-ID: agm004808366 · Space group: R-3m (#166)

Basic Information

Formula
SrMg2AlIn4
Alex-ID
agm004808366
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.62
ų
Cell a
5.0910
Å
Cell b
5.0910
Å
Cell c
9.7903
Å
α angle
74.93
°
β angle
74.93
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg2AlIn4
Sr
1.00 · 12.5%
Mg
2.00 · 25.0%
Al
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.1110
eV/atom
Corrected total energy
-20.5908
eV
Raw total energy
-20.5908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

MgIn6 MgAl19 Mg4In3 SrIn2

Computed at

2022-07-17 01:55:16.470635

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: agm004808366).

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 agm004808366
data_agm004808366
_cell_length_a     5.09102
_cell_length_b     5.09102
_cell_length_c     9.79035
_cell_angle_alpha  74.92981
_cell_angle_beta   74.92981
_cell_angle_gamma  60.00000
_cell_volume       209.61738
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.75697 0.75697 0.72909 1.00000
  Mg2 Mg 0.24303 0.24303 0.27091 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  In1 In 0.39829 0.39829 0.80514 1.00000
  In2 In 0.87081 0.87081 0.38758 1.00000
  In3 In 0.12919 0.12919 0.61242 1.00000
  In4 In 0.60171 0.60171 0.19486 1.00000
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