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Mn2ZnSiH8

Alexandria ALEX

Alex-ID: agm007446496 · Space group: Cm (#8)

Basic Information

Formula
Mn2ZnSiH8
Alex-ID
agm007446496
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.53
ų
Cell a
2.8115
Å
Cell b
4.5867
Å
Cell c
7.0961
Å
α angle
67.10
°
β angle
89.94
°
γ angle
72.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2ZnSiH8
Mn
2.00 · 16.7%
Zn
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.0232
eV/atom
Corrected total energy
-50.6798
eV
Raw total energy
-50.6798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.4676
Total magnetisation
0.9740
μB

Additional Information

Prototype ID

ABC2D8_409_spg2

Decomposition

SiH20 Mn3Si MnSi MnZn2H5

Computed at

2024-02-09 08:26:50

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: agm007446496).

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 agm007446496
data_agm007446496
_cell_length_a     2.81146
_cell_length_b     4.58673
_cell_length_c     7.09612
_cell_angle_alpha  67.09623
_cell_angle_beta   89.94422
_cell_angle_gamma  72.20387
_cell_volume       79.53022
_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 0.72968 0.53961 0.17600 1.00000
  Mn2 Mn 0.25080 0.49881 0.83896 1.00000
  Zn1 Zn 0.14254 0.71569 0.44614 1.00000
  Si1 Si 0.99785 0.00480 0.94902 1.00000
  H1 H 0.32871 0.34184 0.11056 1.00000
  H2 H 0.92253 0.15194 0.35324 1.00000
  H3 H 0.29539 0.40676 0.33203 1.00000
  H4 H 0.67525 0.64965 0.92137 1.00000
  H5 H 0.68196 0.63785 0.68616 1.00000
  H6 H 0.04127 0.91971 0.73517 1.00000
  H7 H 0.35099 0.29875 0.69780 1.00000
  H8 H 0.58305 0.83458 0.25355 1.00000
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