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HEAS Data Platform · Materials Science Database

Co29Ge13O56

Alexandria ALEX

Alex-ID: agm005278980 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Co29Ge13O56
Alex-ID
agm005278980
Elements
3
Sites
98
Space group
R3 (#146)
Crystal system
trigonal
Volume
1,039.64
ų
Cell a
10.2963
Å
Cell b
10.2963
Å
Cell c
10.2963
Å
α angle
99.61
°
β angle
99.61
°
γ angle
99.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co29Ge13O56
Co
29.00 · 29.6%
Ge
13.00 · 13.3%
O
56.00 · 57.1%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-1.6591
eV/atom
Corrected total energy
-706.8660
eV
Raw total energy
-613.1918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3884
Total magnetisation
89.2894
μB

Additional Information

Prototype ID

A13B29C56_0_spg146

Decomposition

Co3O4 Co2GeO4

Computed at

2023-04-17 00:33:24.675905

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: agm005278980).

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 agm005278980
data_agm005278980
_cell_length_a     10.29631
_cell_length_b     10.29631
_cell_length_c     10.29631
_cell_angle_alpha  99.60735
_cell_angle_beta   99.60735
_cell_angle_gamma  99.60735
_cell_volume       1039.63818
_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
  Co1 Co 0.80273 0.08837 0.73247 1.00000
  Co2 Co 0.94499 0.15971 0.51762 1.00000
  Co3 Co 0.65895 0.01728 0.94280 1.00000
  Co4 Co 0.94906 0.66406 0.52078 1.00000
  Co5 Co 0.66406 0.52078 0.94906 1.00000
  Co6 Co 0.80400 0.08874 0.23092 1.00000
  Co7 Co 0.87462 0.37503 0.37656 1.00000
  Co8 Co 0.58982 0.23408 0.80383 1.00000
  Co9 Co 0.75048 0.75048 0.75048 1.00000
  Co10 Co 0.51791 0.44804 0.65865 1.00000
  Co11 Co 0.37503 0.37656 0.87462 1.00000
  Co12 Co 0.80383 0.58982 0.23408 1.00000
  Co13 Co 0.94280 0.65895 0.01728 1.00000
  Co14 Co 0.65865 0.51791 0.44804 1.00000
  Co15 Co 0.30299 0.08922 0.23172 1.00000
  Co16 Co 0.37600 0.37600 0.37600 1.00000
  Co17 Co 0.73247 0.80273 0.08837 1.00000
  Co18 Co 0.08874 0.23092 0.80400 1.00000
  Co19 Co 0.15971 0.51762 0.94499 1.00000
  Co20 Co 0.44804 0.65865 0.51791 1.00000
  Co21 Co 0.52078 0.94906 0.66406 1.00000
  Co22 Co 0.23172 0.30299 0.08922 1.00000
  Co23 Co 0.08922 0.23172 0.30299 1.00000
  Co24 Co 0.51762 0.94499 0.15971 1.00000
  Co25 Co 0.23408 0.80383 0.58982 1.00000
  Co26 Co 0.37656 0.87462 0.37503 1.00000
  Co27 Co 0.08837 0.73247 0.80273 1.00000
  Co28 Co 0.23092 0.80400 0.08874 1.00000
  Co29 Co 0.01728 0.94280 0.65895 1.00000
  Ge1 Ge 0.85627 0.42957 0.71438 1.00000
  Ge2 Ge 0.32068 0.03644 0.89311 1.00000
  Ge3 Ge 0.89311 0.32068 0.03644 1.00000
  Ge4 Ge 0.60540 0.17711 0.46248 1.00000
  Ge5 Ge 0.57244 0.28688 0.14326 1.00000
  Ge6 Ge 0.42957 0.71438 0.85627 1.00000
  Ge7 Ge 0.71438 0.85627 0.42957 1.00000
  Ge8 Ge 0.28688 0.14326 0.57244 1.00000
  Ge9 Ge 0.99852 0.99852 0.99852 1.00000
  Ge10 Ge 0.46248 0.60540 0.17711 1.00000
  Ge11 Ge 0.17711 0.46248 0.60540 1.00000
  Ge12 Ge 0.14326 0.57244 0.28688 1.00000
  Ge13 Ge 0.03644 0.89311 0.32068 1.00000
  O1 O 0.98384 0.05284 0.84070 1.00000
  O2 O 0.76818 0.19884 0.91167 1.00000
  O3 O 0.98318 0.05292 0.33937 1.00000
  O4 O 0.98041 0.55357 0.83896 1.00000
  O5 O 0.91086 0.26937 0.69688 1.00000
  O6 O 0.69784 0.41264 0.76827 1.00000
  O7 O 0.83987 0.48181 0.55556 1.00000
  O8 O 0.98412 0.55297 0.34021 1.00000
  O9 O 0.55297 0.34021 0.98412 1.00000
  O10 O 0.92279 0.76893 0.69351 1.00000
  O11 O 0.91035 0.26703 0.19525 1.00000
  O12 O 0.62239 0.12954 0.62279 1.00000
  O13 O 0.76549 0.19686 0.41161 1.00000
  O14 O 0.76893 0.69351 0.92279 1.00000
  O15 O 0.47881 0.05696 0.84073 1.00000
  O16 O 0.54786 0.33520 0.47567 1.00000
  O17 O 0.61447 0.61447 0.61447 1.00000
  O18 O 0.84073 0.47881 0.05696 1.00000
  O19 O 0.48077 0.05404 0.33865 1.00000
  O20 O 0.26703 0.19525 0.91035 1.00000
  O21 O 0.91167 0.76818 0.19884 1.00000
  O22 O 0.69351 0.92279 0.76893 1.00000
  O23 O 0.69525 0.41022 0.26912 1.00000
  O24 O 0.48181 0.55556 0.83987 1.00000
  O25 O 0.83896 0.98041 0.55357 1.00000
  O26 O 0.62368 0.12660 0.12507 1.00000
  O27 O 0.55357 0.83896 0.98041 1.00000
  O28 O 0.76827 0.69784 0.41264 1.00000
  O29 O 0.41022 0.26912 0.69525 1.00000
  O30 O 0.84070 0.98384 0.05284 1.00000
  O31 O 0.12660 0.12507 0.62368 1.00000
  O32 O 0.41210 0.27173 0.19936 1.00000
  O33 O 0.26937 0.69688 0.91086 1.00000
  O34 O 0.55556 0.83987 0.48181 1.00000
  O35 O 0.69688 0.91086 0.26937 1.00000
  O36 O 0.27173 0.19936 0.41210 1.00000
  O37 O 0.41264 0.76827 0.69784 1.00000
  O38 O 0.19686 0.41161 0.76549 1.00000
  O39 O 0.05292 0.33937 0.98318 1.00000
  O40 O 0.47567 0.54786 0.33520 1.00000
  O41 O 0.62279 0.62239 0.12954 1.00000
  O42 O 0.33520 0.47567 0.54786 1.00000
  O43 O 0.33865 0.48077 0.05404 1.00000
  O44 O 0.12954 0.62279 0.62239 1.00000
  O45 O 0.41161 0.76549 0.19686 1.00000
  O46 O 0.05404 0.33865 0.48077 1.00000
  O47 O 0.19884 0.91167 0.76818 1.00000
  O48 O 0.34021 0.98412 0.55297 1.00000
  O49 O 0.19936 0.41210 0.27173 1.00000
  O50 O 0.12430 0.12430 0.12430 1.00000
  O51 O 0.26912 0.69525 0.41022 1.00000
  O52 O 0.05284 0.84070 0.98384 1.00000
  O53 O 0.12507 0.62368 0.12660 1.00000
  O54 O 0.33937 0.98318 0.05292 1.00000
  O55 O 0.05696 0.84073 0.47881 1.00000
  O56 O 0.19525 0.91035 0.26703 1.00000
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