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Cs3Cd2GeH9

Alexandria ALEX

Alex-ID: agm006723971 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs3Cd2GeH9
Alex-ID
agm006723971
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
253.70
ų
Cell a
6.1930
Å
Cell b
6.1930
Å
Cell c
7.6313
Å
α angle
90.09
°
β angle
89.91
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Cd2GeH9
Cs
3.00 · 20.0%
Cd
2.00 · 13.3%
Ge
1.00 · 6.7%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.1453
eV/atom
Formation energy
-0.0589
eV/atom
Corrected total energy
-39.0755
eV
Raw total energy
-39.0755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1958
eV
DOS at Fermi level
1.5888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_87_spg164

Decomposition

CdH4 Cs2CdH4 CsGeH3 Cd

Computed at

2025-04-28 18:40:13

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: agm006723971).

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 agm006723971
data_agm006723971
_cell_length_a     6.19305
_cell_length_b     6.19305
_cell_length_c     7.63131
_cell_angle_alpha  90.08657
_cell_angle_beta   89.91343
_cell_angle_gamma  119.91187
_cell_volume       253.70131
_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 0.33338 0.66662 0.14997 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.66662 0.33338 0.85003 1.00000
  Cd1 Cd 0.33316 0.66684 0.63796 1.00000
  Cd2 Cd 0.66684 0.33316 0.36204 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  H1 H 0.86764 0.73501 0.13112 1.00000
  H2 H 0.86719 0.13281 0.13153 1.00000
  H3 H 0.26499 0.13236 0.13112 1.00000
  H4 H 0.73501 0.86764 0.86888 1.00000
  H5 H 0.13281 0.86719 0.86847 1.00000
  H6 H 0.13236 0.26499 0.86888 1.00000
  H7 H 0.50000 0.50000 0.50000 1.00000
  H8 H 0.00000 0.50000 0.50000 1.00000
  H9 H 0.50000 0.00000 0.50000 1.00000
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