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Ge2H7W

Alexandria ALEX

Alex-ID: agm006193554 · Space group: P1 (#1)

Basic Information

Formula
Ge2H7W
Alex-ID
agm006193554
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
100.43
ų
Cell a
5.2953
Å
Cell b
4.9294
Å
Cell c
5.5189
Å
α angle
115.91
°
β angle
57.71
°
γ angle
122.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2H7W
H
7.00 · 70.0%
Ge
2.00 · 20.0%
W
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.1327
eV/atom
Corrected total energy
-43.5387
eV
Raw total energy
-43.5387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Ge GeH8 W

Computed at

2023-11-19 13:07:46

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: agm006193554).

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 agm006193554
data_agm006193554
_cell_length_a     5.29525
_cell_length_b     4.92940
_cell_length_c     5.51889
_cell_angle_alpha  115.90763
_cell_angle_beta   57.71359
_cell_angle_gamma  122.47873
_cell_volume       100.43455
_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
  H1 H 0.04201 0.62825 0.26646 1.00000
  H2 H 0.97092 0.04693 0.69750 1.00000
  H3 H 0.31202 0.47767 0.80405 1.00000
  H4 H 0.04649 0.19390 0.09249 1.00000
  H5 H 0.47089 0.88848 0.52597 1.00000
  H6 H 0.57373 0.33604 0.35077 1.00000
  H7 H 0.92181 0.41721 0.68933 1.00000
  Ge1 Ge 0.35633 0.91758 0.89796 1.00000
  Ge2 Ge 0.66085 0.79640 0.14434 1.00000
  W1 W 0.87736 0.35493 0.99931 1.00000
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