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Mn4Ga3SiRu8

Alexandria ALEX

Alex-ID: agm045829073 · Space group: R-3m (#166)

Basic Information

Formula
Mn4Ga3SiRu8
Alex-ID
agm045829073
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.64
ų
Cell a
14.0163
Å
Cell b
14.0163
Å
Cell c
14.0163
Å
α angle
17.35
°
β angle
17.35
°
γ angle
17.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Ga3SiRu8
Mn
4.00 · 25.0%
Ga
3.00 · 18.8%
Si
1.00 · 6.3%
Ru
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.3080
eV/atom
Corrected total energy
-130.3241
eV
Raw total energy
-130.3240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0329
Total magnetisation
9.4035
μB

Additional Information

Prototype ID

AB3C4D8_104_spg166

Decomposition

MnGaRu2 Mn2GaSiRu4

Computed at

2024-09-30 12:28:36.935549

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: agm045829073).

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 agm045829073
data_agm045829073
_cell_length_a     14.01630
_cell_length_b     14.01630
_cell_length_c     14.01630
_cell_angle_alpha  17.34810
_cell_angle_beta   17.34810
_cell_angle_gamma  17.34810
_cell_volume       213.63991
_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 0.37507 0.37507 0.37507 1.00000
  Mn2 Mn 0.62493 0.62493 0.62493 1.00000
  Mn3 Mn 0.12465 0.12465 0.12465 1.00000
  Mn4 Mn 0.87535 0.87535 0.87535 1.00000
  Ga1 Ga 0.24937 0.24937 0.24937 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.75063 0.75063 0.75063 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.06293 0.06293 0.06293 1.00000
  Ru2 Ru 0.31247 0.31247 0.31247 1.00000
  Ru3 Ru 0.81411 0.81411 0.81411 1.00000
  Ru4 Ru 0.56067 0.56067 0.56067 1.00000
  Ru5 Ru 0.43933 0.43933 0.43933 1.00000
  Ru6 Ru 0.68753 0.68753 0.68753 1.00000
  Ru7 Ru 0.18589 0.18589 0.18589 1.00000
  Ru8 Ru 0.93707 0.93707 0.93707 1.00000
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