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Mn3GeH8

Alexandria ALEX

Alex-ID: agm007474062 · Space group: C2/m (#12)

Basic Information

Formula
Mn3GeH8
Alex-ID
agm007474062
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
80.64
ų
Cell a
4.4593
Å
Cell b
4.4593
Å
Cell c
6.7300
Å
α angle
71.08
°
β angle
71.08
°
γ angle
39.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3GeH8
Mn
3.00 · 25.0%
Ge
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2163
eV/atom
Formation energy
0.1242
eV/atom
Corrected total energy
-56.5533
eV
Raw total energy
-56.5533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
3.9223
Total magnetisation
6.2689
μB

Additional Information

Prototype ID

AB3C8_751_spg12

Decomposition

Mn3GeH GeH8 MnH2

Computed at

2024-02-08 11:06:01

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: agm007474062).

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 agm007474062
data_agm007474062
_cell_length_a     4.45925
_cell_length_b     4.45925
_cell_length_c     6.73001
_cell_angle_alpha  71.08480
_cell_angle_beta   71.08480
_cell_angle_gamma  39.94012
_cell_volume       80.64236
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.75951 0.75951 0.32679 1.00000
  Mn3 Mn 0.24049 0.24049 0.67321 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  H1 H 0.11983 0.11983 0.92703 1.00000
  H2 H 0.36140 0.36140 0.28219 1.00000
  H3 H 0.88017 0.88017 0.07297 1.00000
  H4 H 0.63860 0.63860 0.71781 1.00000
  H5 H 0.81114 0.47472 0.19169 1.00000
  H6 H 0.18886 0.52528 0.80831 1.00000
  H7 H 0.47472 0.81114 0.19169 1.00000
  H8 H 0.52528 0.18886 0.80831 1.00000
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