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Sr2MgIn6Rh

Alexandria ALEX

Alex-ID: agm004944094 · Space group: R-3 (#148)

Basic Information

Formula
Sr2MgIn6Rh
Alex-ID
agm004944094
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
286.29
ų
Cell a
7.5790
Å
Cell b
7.2440
Å
Cell c
7.2853
Å
α angle
59.97
°
β angle
60.73
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgIn6Rh
Sr
2.00 · 20.0%
Mg
1.00 · 10.0%
In
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
-0.2399
eV/atom
Corrected total energy
-31.3419
eV
Raw total energy
-31.3419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_413_spg2

Decomposition

MgIn2Rh SrIn2

Computed at

2023-01-14 13:58:04.082844

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: agm004944094).

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 agm004944094
data_agm004944094
_cell_length_a     7.57905
_cell_length_b     7.24401
_cell_length_c     7.28530
_cell_angle_alpha  59.96888
_cell_angle_beta   60.72660
_cell_angle_gamma  89.78051
_cell_volume       286.28572
_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 0.45707 0.82055 0.36206 1.00000
  Sr2 Sr 0.54293 0.17945 0.63794 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  In1 In 0.14073 0.65415 0.00433 1.00000
  In2 In 0.85894 0.85401 0.80264 1.00000
  In3 In 0.14273 0.34108 0.51379 1.00000
  In4 In 0.85927 0.34585 0.99567 1.00000
  In5 In 0.14106 0.14599 0.19736 1.00000
  In6 In 0.85727 0.65892 0.48621 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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