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Mn3SiH

Alexandria ALEX

Alex-ID: agm003079643 · Space group: C2/m (#12)

Basic Information

Formula
Mn3SiH
Alex-ID
agm003079643
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.60
ų
Cell a
5.9975
Å
Cell b
4.7701
Å
Cell c
3.8007
Å
α angle
89.99
°
β angle
108.48
°
γ angle
112.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3SiH
H
2.00 · 20.0%
Si
2.00 · 20.0%
Mn
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.2115
eV/atom
Corrected total energy
-74.4583
eV
Raw total energy
-74.4583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.5026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2326_spg12

Decomposition

Mn4H3 SiH20 Mn3Si

Computed at

2016-03-10 01:41:53

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: agm003079643).

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 agm003079643
data_agm003079643
_cell_length_a     5.99746
_cell_length_b     4.77011
_cell_length_c     3.80070
_cell_angle_alpha  89.99315
_cell_angle_beta   108.48263
_cell_angle_gamma  112.18473
_cell_volume       94.60045
_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
  H1 H 0.69977 0.45036 0.55508 1.00000
  H2 H 0.88230 0.00738 0.64628 1.00000
  Si1 Si 0.11703 0.73053 0.26367 1.00000
  Si2 Si 0.46511 0.72720 0.93779 1.00000
  Mn1 Mn 0.34792 0.39634 0.37921 1.00000
  Mn2 Mn 0.01640 0.40362 0.71339 1.00000
  Mn3 Mn 0.90359 0.06250 0.15701 1.00000
  Mn4 Mn 0.67854 0.39520 0.04443 1.00000
  Mn5 Mn 0.56578 0.05411 0.48809 1.00000
  Mn6 Mn 0.23425 0.06137 0.82224 1.00000
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