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Mg3Sn3Rh8

Alexandria ALEX

Alex-ID: agm009531982 · Space group: Immm (#71)

Basic Information

Formula
Mg3Sn3Rh8
Alex-ID
agm009531982
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
253.92
ų
Cell a
8.3382
Å
Cell b
8.3382
Å
Cell c
8.3382
Å
α angle
149.62
°
β angle
118.66
°
γ angle
69.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sn3Rh8
Mg
3.00 · 21.4%
Sn
3.00 · 21.4%
Rh
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4115
eV/atom
Formation energy
-0.1466
eV/atom
Corrected total energy
-77.6560
eV
Raw total energy
-77.6560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.8980
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

MgSnRh2 Rh

Computed at

2024-07-10 10:44:38.809095

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: agm009531982).

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 agm009531982
data_agm009531982
_cell_length_a     8.33821
_cell_length_b     8.33821
_cell_length_c     8.33821
_cell_angle_alpha  149.61920
_cell_angle_beta   118.65819
_cell_angle_gamma  69.98498
_cell_volume       253.91589
_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
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.79604 0.29604 0.50000 1.00000
  Mg3 Mg 0.20396 0.70396 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.27483 0.50000 0.77483 1.00000
  Sn3 Sn 0.72517 0.50000 0.22517 1.00000
  Rh1 Rh 0.87003 0.11083 0.75921 1.00000
  Rh2 Rh 0.12997 0.88917 0.24079 1.00000
  Rh3 Rh 0.35162 0.11083 0.24079 1.00000
  Rh4 Rh 0.64838 0.88917 0.75921 1.00000
  Rh5 Rh 0.13897 0.29240 0.84657 1.00000
  Rh6 Rh 0.86103 0.70760 0.15343 1.00000
  Rh7 Rh 0.44583 0.29240 0.15343 1.00000
  Rh8 Rh 0.55417 0.70760 0.84657 1.00000
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