Navigation

HEAS Data Platform · Materials Science Database

Mn2SiH6

Alexandria ALEX

Alex-ID: agm007290802 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Mn2SiH6
Alex-ID
agm007290802
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
69.89
ų
Cell a
4.5872
Å
Cell b
4.5872
Å
Cell c
4.0087
Å
α angle
89.49
°
β angle
89.49
°
γ angle
124.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2SiH6
Mn
2.00 · 22.2%
Si
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2491
eV/atom
Formation energy
0.0778
eV/atom
Corrected total energy
-42.5007
eV
Raw total energy
-42.5007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
2.6685
Total magnetisation
3.5440
μB

Additional Information

Prototype ID

AB2C6_4034_spg12

Decomposition

SiH20 Mn3Si MnSi

Computed at

2024-02-09 03:17:35

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: agm007290802).

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 agm007290802
data_agm007290802
_cell_length_a     4.58724
_cell_length_b     4.58724
_cell_length_c     4.00873
_cell_angle_alpha  89.49270
_cell_angle_beta   89.49270
_cell_angle_gamma  124.04103
_cell_volume       69.88713
_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 0.84840 0.15160 0.50000 1.00000
  Mn2 Mn 0.15160 0.84840 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.51078 0.10054 0.73507 1.00000
  H2 H 0.89946 0.48922 0.26493 1.00000
  H3 H 0.48922 0.89946 0.26493 1.00000
  H4 H 0.10054 0.51078 0.73507 1.00000
  H5 H 0.26304 0.26304 0.38169 1.00000
  H6 H 0.73696 0.73696 0.61831 1.00000
Get direct link