Navigation

HEAS Data Platform · Materials Science Database

MnSiH6

Alexandria ALEX

Alex-ID: agm006643186 · Space group: P1 (#1)

Basic Information

Formula
MnSiH6
Alex-ID
agm006643186
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
57.03
ų
Cell a
2.5829
Å
Cell b
4.6846
Å
Cell c
4.7721
Å
α angle
98.91
°
β angle
91.15
°
γ angle
89.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSiH6
Mn
1.00 · 12.5%
Si
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3366
eV/atom
Formation energy
0.1643
eV/atom
Corrected total energy
-32.7166
eV
Raw total energy
-32.7166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1138
eV
DOS at Fermi level
1.2252
Total magnetisation
1.0107
μB

Additional Information

Prototype ID

ABC6_29_spg2

Decomposition

SiH20 Mn3Si MnSi

Computed at

2025-06-26 04:59:07

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: agm006643186).

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 agm006643186
data_agm006643186
_cell_length_a     2.58286
_cell_length_b     4.68462
_cell_length_c     4.77205
_cell_angle_alpha  98.91401
_cell_angle_beta   91.15334
_cell_angle_gamma  89.23000
_cell_volume       57.02836
_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 0.99921 0.03928 0.95278 1.00000
  Si1 Si 0.99921 0.38987 0.62215 1.00000
  H1 H 0.98777 0.22255 0.27497 1.00000
  H2 H 0.50260 0.87757 0.10666 1.00000
  H3 H 0.99846 0.38768 0.97888 1.00000
  H4 H 0.48906 0.03050 0.72638 1.00000
  H5 H 0.99186 0.75159 0.68718 1.00000
  H6 H 0.03184 0.80095 0.15100 1.00000
Get direct link