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Mn3SiH8

Alexandria ALEX

Alex-ID: agm007752140 · Space group: C2/m (#12)

Basic Information

Formula
Mn3SiH8
Alex-ID
agm007752140
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
75.60
ų
Cell a
4.5671
Å
Cell b
4.5671
Å
Cell c
6.9743
Å
α angle
66.36
°
β angle
66.36
°
γ angle
34.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3SiH8
Mn
3.00 · 25.0%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-58.6143
eV
Raw total energy
-58.6143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
3.2311
Total magnetisation
4.6370
μB

Additional Information

Prototype ID

AB3C8_275_spg71

Decomposition

Mn4H3 SiH20 Mn3Si

Computed at

2024-02-09 00:24:21

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: agm007752140).

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 agm007752140
data_agm007752140
_cell_length_a     4.56709
_cell_length_b     4.56709
_cell_length_c     6.97425
_cell_angle_alpha  66.36468
_cell_angle_beta   66.36468
_cell_angle_gamma  34.94153
_cell_volume       75.60059
_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 0.24541 0.24541 0.32856 1.00000
  Mn2 Mn 0.75459 0.75459 0.67144 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  H1 H 0.16013 0.16013 0.59890 1.00000
  H2 H 0.77163 0.77163 0.16448 1.00000
  H3 H 0.83987 0.83987 0.40110 1.00000
  H4 H 0.13243 0.13243 0.19991 1.00000
  H5 H 0.86757 0.86757 0.80009 1.00000
  H6 H 0.46120 0.46120 0.18015 1.00000
  H7 H 0.53880 0.53880 0.81985 1.00000
  H8 H 0.22837 0.22837 0.83552 1.00000
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