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Mn8Si4Rh

Alexandria ALEX

Alex-ID: agm097620575 · Space group: Pm (#6)

Basic Information

Formula
Mn8Si4Rh
Alex-ID
agm097620575
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
165.74
ų
Cell a
3.7601
Å
Cell b
7.1715
Å
Cell c
6.9221
Å
α angle
117.38
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8Si4Rh
Mn
8.00 · 61.5%
Si
4.00 · 30.8%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-105.2385
eV
Raw total energy
-105.2385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.2764
Total magnetisation
13.2248
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Mn3Si MnSi SiRh

Computed at

2025-06-18 20:51:38

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: agm097620575).

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 agm097620575
data_agm097620575
_cell_length_a     3.76014
_cell_length_b     7.17148
_cell_length_c     6.92211
_cell_angle_alpha  117.38404
_cell_angle_beta   90.00784
_cell_angle_gamma  89.99899
_cell_volume       165.74343
_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
  Mn1 Mn 0.76914 0.86232 0.23503 1.00000
  Mn2 Mn 0.76919 0.44229 0.16057 1.00000
  Mn3 Mn 0.76934 0.23487 0.61175 1.00000
  Mn4 Mn 0.76931 0.91844 0.64954 1.00000
  Mn5 Mn 0.26934 0.21560 0.28705 1.00000
  Mn6 Mn 0.26923 0.65251 0.43358 1.00000
  Mn7 Mn 0.26938 0.42002 0.68113 1.00000
  Mn8 Mn 0.26928 0.20651 0.89288 1.00000
  Si1 Si 0.76917 0.06980 0.03127 1.00000
  Si2 Si 0.26905 0.59770 0.06498 1.00000
  Si3 Si 0.76926 0.55227 0.56886 1.00000
  Si4 Si 0.26924 0.00627 0.49143 1.00000
  Rh1 Rh 0.26907 0.82138 0.89194 1.00000
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