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Na2Ge2H7

Alexandria ALEX

Alex-ID: agm003317536 · Space group: C2/m (#12)

Basic Information

Formula
Na2Ge2H7
Alex-ID
agm003317536
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.57
ų
Cell a
4.3162
Å
Cell b
5.7706
Å
Cell c
5.7706
Å
α angle
81.02
°
β angle
93.24
°
γ angle
93.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ge2H7
Na
2.00 · 18.2%
Ge
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
0.0622
eV/atom
Corrected total energy
-33.8663
eV
Raw total energy
-33.8663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_307_spg12

Decomposition

NaH7 Ge NaH

Computed at

2022-01-22 09:19:04.082876

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: agm003317536).

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 agm003317536
data_agm003317536
_cell_length_a     4.31617
_cell_length_b     5.77059
_cell_length_c     5.77059
_cell_angle_alpha  81.01907
_cell_angle_beta   93.23534
_cell_angle_gamma  93.23534
_cell_volume       141.57366
_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
  Na1 Na 1.00000 0.26182 0.73818 1.00000
  Na2 Na 0.00000 0.73818 0.26182 1.00000
  Ge1 Ge 0.44552 0.21343 0.21343 1.00000
  Ge2 Ge 0.55448 0.78657 0.78657 1.00000
  H1 H 0.74866 0.88062 0.55839 1.00000
  H2 H 0.25134 0.44161 0.11938 1.00000
  H3 H 0.25134 0.11938 0.44161 1.00000
  H4 H 0.74866 0.55839 0.88062 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.28045 0.64961 0.64961 1.00000
  H7 H 0.71955 0.35039 0.35039 1.00000
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