Cd7Co(GeO4)4

Alexandria ALEX

Alex-ID: agm008984445 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cd7Co(GeO4)4

Alex-ID

agm008984445

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

393.60

Å³

Cell a

5.2199

Cell b

6.6229

Cell c

11.3866

α angle

90.87

β angle

90.15

γ angle

90.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cd7Co(GeO4)4

7.00 · 25.0%

1.00 · 3.6%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0036

eV/atom

Formation energy

-1.7631

eV/atom

Corrected total energy

-160.7561

Raw total energy

-147.6454

Electronic Structure

Indirect band gap

0.9662

Direct band gap

0.9927

DOS at Fermi level

-0.0549

Total magnetisation

3.0547

μB

Additional Information

Prototype ID

AB4C7D16_5_spg2

Decomposition

Co2GeO4 Cd2GeO4

Computed at

2024-10-01 00:58:38.967736

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: agm008984445).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008984445
data_agm008984445
_cell_length_a     5.21992
_cell_length_b     6.62293
_cell_length_c     11.38665
_cell_angle_alpha  90.86810
_cell_angle_beta   90.14849
_cell_angle_gamma  90.01466
_cell_volume       393.60357
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.98982 0.24525 0.71663 1.00000
  Cd3 Cd 0.01018 0.75475 0.28337 1.00000
  Cd4 Cd 0.00000 0.50000 0.00000 1.00000
  Cd5 Cd 0.50000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50941 0.25716 0.22422 1.00000
  Cd7 Cd 0.49059 0.74284 0.77578 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.92989 0.73242 0.58995 1.00000
  Ge2 Ge 0.43361 0.24716 0.90064 1.00000
  Ge3 Ge 0.56639 0.75284 0.09936 1.00000
  Ge4 Ge 0.07011 0.26758 0.41005 1.00000
  O1 O 0.77040 0.24815 0.89968 1.00000
  O2 O 0.23428 0.26750 0.55072 1.00000
  O3 O 0.27983 0.03321 0.83297 1.00000
  O4 O 0.22960 0.75185 0.10032 1.00000
  O5 O 0.76572 0.73250 0.44928 1.00000
  O6 O 0.72017 0.96679 0.16703 1.00000
  O7 O 0.72284 0.54084 0.16464 1.00000
  O8 O 0.27716 0.45916 0.83536 1.00000
  O9 O 0.73111 0.27175 0.41430 1.00000
  O10 O 0.29447 0.24972 0.04654 1.00000
  O11 O 0.21200 0.05089 0.33945 1.00000
  O12 O 0.26889 0.72825 0.58570 1.00000
  O13 O 0.70553 0.75028 0.95346 1.00000
  O14 O 0.78800 0.94911 0.66055 1.00000
  O15 O 0.76192 0.52378 0.65275 1.00000
  O16 O 0.23808 0.47622 0.34725 1.00000

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