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CsCd2GaCoGe3(HO6)2

Alexandria ALEX

Alex-ID: agm006254875 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsCd2GaCoGe3(HO6)2
Alex-ID
agm006254875
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
327.06
ų
Cell a
5.7119
Å
Cell b
5.7272
Å
Cell c
11.6579
Å
α angle
85.87
°
β angle
81.71
°
γ angle
60.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCd2GaCoGe3(HO6)2
Cs
1.00 · 4.5%
Cd
2.00 · 9.1%
Ga
1.00 · 4.5%
Co
1.00 · 4.5%
Ge
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-1.8811
eV/atom
Corrected total energy
-134.0717
eV
Raw total energy
-123.7702
eV

Electronic Structure

Indirect band gap
1.0142
eV
Direct band gap
1.0146
eV
DOS at Fermi level
-0.0117
Total magnetisation
3.0255
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

CsGaCo3Ge3(HO6)2 Cd2GeO4 Cs2Ga2Ge3O10 H2O

Computed at

2024-02-22 18:34:38

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: agm006254875).

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 agm006254875
data_agm006254875
_cell_length_a     5.71189
_cell_length_b     5.72721
_cell_length_c     11.65787
_cell_angle_alpha  85.87197
_cell_angle_beta   81.70539
_cell_angle_gamma  60.07398
_cell_volume       327.06144
_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 0.50142 0.99925 0.01563 1.00000
  Cd1 Cd 0.33623 0.33727 0.49062 1.00000
  Cd2 Cd 0.67449 0.66355 0.49115 1.00000
  Ga1 Ga 0.08990 0.67250 0.23988 1.00000
  Co1 Co 0.99673 0.99721 0.49872 1.00000
  Ge1 Ge 0.76280 0.32839 0.23580 1.00000
  Ge2 Ge 0.91612 0.32611 0.75718 1.00000
  Ge3 Ge 0.24619 0.66853 0.75751 1.00000
  H1 H 0.33420 0.00200 0.32158 1.00000
  H2 H 0.63238 0.00969 0.67993 1.00000
  O1 O 0.32613 0.99974 0.40560 1.00000
  O2 O 0.65792 0.00565 0.59576 1.00000
  O3 O 0.03281 0.69315 0.40013 1.00000
  O4 O 0.72709 0.30910 0.39119 1.00000
  O5 O 0.96619 0.31098 0.60674 1.00000
  O6 O 0.28469 0.68586 0.60729 1.00000
  O7 O 0.01353 0.00892 0.17592 1.00000
  O8 O 0.04641 0.99742 0.82436 1.00000
  O9 O 0.86394 0.56844 0.18427 1.00000
  O10 O 0.44952 0.42264 0.18397 1.00000
  O11 O 0.07804 0.48270 0.81763 1.00000
  O12 O 0.56328 0.51083 0.81915 1.00000
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