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MnGeH6

Alexandria ALEX

Alex-ID: agm080975302 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
MnGeH6
Alex-ID
agm080975302
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.94
ų
Cell a
4.7572
Å
Cell b
5.8046
Å
Cell c
2.8527
Å
α angle
103.43
°
β angle
107.42
°
γ angle
89.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGeH6
Mn
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
0.0672
eV/atom
Corrected total energy
-32.6875
eV
Raw total energy
-32.6875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1168
eV
DOS at Fermi level
0.9730
Total magnetisation
-1.0021
μB

Additional Information

Prototype ID

ABC6_1123_spg2

Decomposition

Mn3GeH GeH8 MnH2

Computed at

2025-06-26 22:03:20

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: agm080975302).

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 agm080975302
data_agm080975302
_cell_length_a     4.75725
_cell_length_b     5.80462
_cell_length_c     2.85272
_cell_angle_alpha  103.43041
_cell_angle_beta   107.41539
_cell_angle_gamma  89.59837
_cell_volume       72.94243
_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 0.22038 0.17528 0.07155 1.00000
  Ge1 Ge 0.76883 0.09173 0.30610 1.00000
  H1 H 0.72735 0.80847 0.15154 1.00000
  H2 H 0.40717 0.21760 0.68471 1.00000
  H3 H 0.11818 0.89044 0.88361 1.00000
  H4 H 0.30982 0.89754 0.98576 1.00000
  H5 H 0.12801 0.45573 0.15861 1.00000
  H6 H 0.32026 0.46321 0.25813 1.00000
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