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Ca2Ge2H5

Alexandria ALEX

Alex-ID: agm007128202 · Space group: C2/c (#15)

Basic Information

Formula
Ca2Ge2H5
Alex-ID
agm007128202
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
251.53
ų
Cell a
9.2632
Å
Cell b
9.2632
Å
Cell c
7.7641
Å
α angle
69.10
°
β angle
69.10
°
γ angle
23.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ge2H5
Ca
4.00 · 22.2%
Ge
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2649
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-62.1555
eV
Raw total energy
-62.1555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_682_spg46

Decomposition

CaH10 Ge CaH2

Computed at

2024-06-24 12:01:37.514427

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: agm007128202).

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 agm007128202
data_agm007128202
_cell_length_a     9.26317
_cell_length_b     9.26317
_cell_length_c     7.76415
_cell_angle_alpha  69.10419
_cell_angle_beta   69.10419
_cell_angle_gamma  23.92032
_cell_volume       251.53362
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.00000 1.00000
  Ca3 Ca 0.30474 0.69526 0.75000 1.00000
  Ca4 Ca 0.69526 0.30474 0.25000 1.00000
  Ge1 Ge 0.26835 0.97204 0.35067 1.00000
  Ge2 Ge 0.73165 0.02796 0.64933 1.00000
  Ge3 Ge 0.97204 0.26835 0.85067 1.00000
  Ge4 Ge 0.02796 0.73165 0.14933 1.00000
  H1 H 0.95994 0.47189 0.67872 1.00000
  H2 H 0.52811 0.04006 0.82128 1.00000
  H3 H 0.47189 0.95994 0.17872 1.00000
  H4 H 0.04006 0.52811 0.32128 1.00000
  H5 H 0.88061 0.29042 0.68589 1.00000
  H6 H 0.11939 0.70958 0.31411 1.00000
  H7 H 0.29042 0.88061 0.18589 1.00000
  H8 H 0.70958 0.11939 0.81411 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.00000 0.00000 1.00000
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