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MnSi3Ru4

Alexandria ALEX

Alex-ID: agm015668698 · Space group: I4/mmm (#139)

Basic Information

Formula
MnSi3Ru4
Alex-ID
agm015668698
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
102.60
ų
Cell a
6.6090
Å
Cell b
6.6090
Å
Cell c
6.6090
Å
α angle
143.27
°
β angle
143.27
°
γ angle
52.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSi3Ru4
Mn
1.00 · 12.5%
Si
3.00 · 37.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.5445
eV/atom
Corrected total energy
-66.8978
eV
Raw total energy
-66.8978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
4.2861
Total magnetisation
3.2913
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

MnSi2Ru3 SiRu

Computed at

2024-11-08 23:49:05.171387

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: agm015668698).

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 agm015668698
data_agm015668698
_cell_length_a     6.60897
_cell_length_b     6.60897
_cell_length_c     6.60897
_cell_angle_alpha  143.27401
_cell_angle_beta   143.27401
_cell_angle_gamma  52.91430
_cell_volume       102.59723
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.24688 0.24688 0.00000 1.00000
  Si3 Si 0.75312 0.75312 0.00000 1.00000
  Ru1 Ru 0.87129 0.37129 0.50000 1.00000
  Ru2 Ru 0.12871 0.62871 0.50000 1.00000
  Ru3 Ru 0.62871 0.12871 0.50000 1.00000
  Ru4 Ru 0.37129 0.87129 0.50000 1.00000
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