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Cs2CuGeH6

Alexandria ALEX

Alex-ID: agm007619670 · Space group: Cm (#8)

Basic Information

Formula
Cs2CuGeH6
Alex-ID
agm007619670
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
188.89
ų
Cell a
6.5430
Å
Cell b
6.5430
Å
Cell c
6.6277
Å
α angle
58.74
°
β angle
121.26
°
γ angle
124.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CuGeH6
Cs
2.00 · 20.0%
Cu
1.00 · 10.0%
Ge
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1485
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-30.4568
eV
Raw total energy
-30.4568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

CsCuH2 CsH10 CsGeH3 Cu

Computed at

2025-06-11 19:47:35

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: agm007619670).

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 agm007619670
data_agm007619670
_cell_length_a     6.54299
_cell_length_b     6.54299
_cell_length_c     6.62775
_cell_angle_alpha  58.74473
_cell_angle_beta   121.25527
_cell_angle_gamma  124.79642
_cell_volume       188.89046
_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
  Cs1 Cs 0.53422 0.46578 0.43844 1.00000
  Cs2 Cs 0.05909 0.94091 0.92990 1.00000
  Cu1 Cu 0.74820 0.25180 0.26022 1.00000
  Ge1 Ge 0.30284 0.69716 0.66347 1.00000
  H1 H 0.11893 0.48901 0.84369 1.00000
  H2 H 0.51099 0.88107 0.84369 1.00000
  H3 H 0.13120 0.86880 0.48299 1.00000
  H4 H 0.02469 0.38731 0.45087 1.00000
  H5 H 0.61475 0.38525 0.97521 1.00000
  H6 H 0.61269 0.97531 0.45087 1.00000
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