Navigation

HEAS Data Platform · Materials Science Database

Na3Ge2H7

Alexandria ALEX

Alex-ID: agm101413558 · Space group: P-1 (#2)

Basic Information

Formula
Na3Ge2H7
Alex-ID
agm101413558
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
177.21
ų
Cell a
4.6043
Å
Cell b
4.1360
Å
Cell c
11.2282
Å
α angle
79.17
°
β angle
77.11
°
γ angle
58.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ge2H7
Na
3.00 · 25.0%
Ge
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.0927
eV/atom
Corrected total energy
-36.9818
eV
Raw total energy
-36.9818
eV

Electronic Structure

Indirect band gap
1.8241
eV
Direct band gap
2.7922
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_723_spg1

Decomposition

NaH7 Ge NaH

Computed at

2025-05-27 06:23:09

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: agm101413558).

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 agm101413558
data_agm101413558
_cell_length_a     4.60434
_cell_length_b     4.13595
_cell_length_c     11.22819
_cell_angle_alpha  79.17293
_cell_angle_beta   77.10852
_cell_angle_gamma  58.57927
_cell_volume       177.20969
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.18754 0.01750 0.61710 1.00000
  Na3 Na 0.81246 0.98250 0.38290 1.00000
  Ge1 Ge 0.26969 0.27396 0.17289 1.00000
  Ge2 Ge 0.73031 0.72604 0.82711 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.87975 0.63674 0.68593 1.00000
  H3 H 0.34154 0.89953 0.80527 1.00000
  H4 H 0.70097 0.13820 0.79824 1.00000
  H5 H 0.12025 0.36326 0.31407 1.00000
  H6 H 0.29903 0.86180 0.20176 1.00000
  H7 H 0.65846 0.10047 0.19473 1.00000
Get direct link