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Mg3Si6Rh5

Alexandria ALEX

Alex-ID: agm005703348 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Mg3Si6Rh5
Alex-ID
agm005703348
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
426.66
ų
Cell a
3.7798
Å
Cell b
9.4198
Å
Cell c
11.9833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Si6Rh5
Mg
6.00 · 21.4%
Si
12.00 · 42.9%
Rh
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.6203
eV/atom
Corrected total energy
-165.5278
eV
Raw total energy
-165.5278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

Si4Rh3 MgSiRh Si

Computed at

2023-06-30 11:11:16.000030

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: agm005703348).

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 agm005703348
data_agm005703348
_cell_length_a     3.77977
_cell_length_b     9.41978
_cell_length_c     11.98332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.66107
_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 0.00000 0.24355 0.69591 1.00000
  Mg2 Mg 0.50000 0.75645 0.19591 1.00000
  Mg3 Mg 0.50000 0.75645 0.80409 1.00000
  Mg4 Mg 0.00000 0.30524 0.00000 1.00000
  Mg5 Mg 0.50000 0.69476 0.50000 1.00000
  Mg6 Mg 0.00000 0.24355 0.30409 1.00000
  Si1 Si 0.00000 0.99272 0.83555 1.00000
  Si2 Si 0.50000 0.00728 0.66445 1.00000
  Si3 Si 0.50000 0.42481 0.81769 1.00000
  Si4 Si 0.50000 0.61619 0.00000 1.00000
  Si5 Si 0.00000 0.38381 0.50000 1.00000
  Si6 Si 0.00000 0.57519 0.68231 1.00000
  Si7 Si 0.00000 0.57519 0.31769 1.00000
  Si8 Si 0.50000 0.99527 0.00000 1.00000
  Si9 Si 0.00000 0.99272 0.16445 1.00000
  Si10 Si 0.50000 0.42481 0.18231 1.00000
  Si11 Si 0.00000 0.00473 0.50000 1.00000
  Si12 Si 0.50000 0.00728 0.33555 1.00000
  Rh1 Rh 0.00000 0.56944 0.88267 1.00000
  Rh2 Rh 0.00000 0.84597 0.65670 1.00000
  Rh3 Rh 0.00000 0.83616 0.00000 1.00000
  Rh4 Rh 0.50000 0.43056 0.61733 1.00000
  Rh5 Rh 0.50000 0.16384 0.50000 1.00000
  Rh6 Rh 0.00000 0.56944 0.11733 1.00000
  Rh7 Rh 0.50000 0.43056 0.38267 1.00000
  Rh8 Rh 0.00000 0.84597 0.34330 1.00000
  Rh9 Rh 0.50000 0.15403 0.84330 1.00000
  Rh10 Rh 0.50000 0.15403 0.15670 1.00000
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