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MnGeH6

Alexandria ALEX

Alex-ID: agm079332356 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
MnGeH6
Alex-ID
agm079332356
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
59.42
ų
Cell a
4.6626
Å
Cell b
5.1445
Å
Cell c
4.6587
Å
α angle
61.44
°
β angle
38.06
°
γ angle
61.39
°

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
0.1628
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-32.5680
eV
Raw total energy
-32.5680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1116_spg2

Decomposition

Mn3GeH GeH8 MnH2

Computed at

2025-06-26 21:46:55

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: agm079332356).

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 agm079332356
data_agm079332356
_cell_length_a     4.66256
_cell_length_b     5.14450
_cell_length_c     4.65868
_cell_angle_alpha  61.43569
_cell_angle_beta   38.06264
_cell_angle_gamma  61.38805
_cell_volume       59.41592
_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 0.51874 0.39079 0.51972 1.00000
  Ge1 Ge 0.26611 0.27197 0.26865 1.00000
  H1 H 0.93189 0.49897 0.93328 1.00000
  H2 H 0.75716 0.03816 0.45581 1.00000
  H3 H 0.30461 0.59376 0.30570 1.00000
  H4 H 0.43918 0.76928 0.44337 1.00000
  H5 H 0.46335 0.03675 0.75517 1.00000
  H6 H 0.56895 0.65031 0.56828 1.00000
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