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Ca6GeH8

Alexandria ALEX

Alex-ID: agm006565892 · Space group: R-3 (#148)

Basic Information

Formula
Ca6GeH8
Alex-ID
agm006565892
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
273.46
ų
Cell a
7.9881
Å
Cell b
7.9881
Å
Cell c
7.9881
Å
α angle
49.79
°
β angle
49.79
°
γ angle
49.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6GeH8
Ca
6.00 · 40.0%
Ge
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.5546
eV/atom
Corrected total energy
-50.8659
eV
Raw total energy
-50.8659
eV

Electronic Structure

Indirect band gap
0.9289
eV
Direct band gap
0.9998
eV
DOS at Fermi level
-0.0915
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ca2Ge CaH2

Computed at

2024-02-29 14:48:54.740977

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: agm006565892).

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 agm006565892
data_agm006565892
_cell_length_a     7.98812
_cell_length_b     7.98812
_cell_length_c     7.98812
_cell_angle_alpha  49.79215
_cell_angle_beta   49.79215
_cell_angle_gamma  49.79215
_cell_volume       273.46305
_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
  Ca1 Ca 0.87735 0.24018 0.60087 1.00000
  Ca2 Ca 0.75982 0.39913 0.12265 1.00000
  Ca3 Ca 0.39913 0.12265 0.75982 1.00000
  Ca4 Ca 0.60087 0.87735 0.24018 1.00000
  Ca5 Ca 0.24018 0.60087 0.87735 1.00000
  Ca6 Ca 0.12265 0.75982 0.39913 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.78683 0.09107 0.50739 1.00000
  H2 H 0.90893 0.49261 0.21317 1.00000
  H3 H 0.49261 0.21317 0.90893 1.00000
  H4 H 0.39747 0.39747 0.39747 1.00000
  H5 H 0.60253 0.60253 0.60253 1.00000
  H6 H 0.50739 0.78683 0.09107 1.00000
  H7 H 0.09107 0.50739 0.78683 1.00000
  H8 H 0.21317 0.90893 0.49261 1.00000
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