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CoNi(GeO3)2

Alexandria ALEX

Alex-ID: agm013237486 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CoNi(GeO3)2
Alex-ID
agm013237486
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.10
ų
Cell a
6.6468
Å
Cell b
6.6468
Å
Cell c
5.2140
Å
α angle
81.52
°
β angle
98.48
°
γ angle
93.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNi(GeO3)2
Co
2.00 · 10.0%
Ni
2.00 · 10.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-1.7402
eV/atom
Corrected total energy
-138.5869
eV
Raw total energy
-122.0834
eV

Electronic Structure

Indirect band gap
1.8354
eV
Direct band gap
1.9029
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0689
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Ni2GeO4 Co2GeO4 GeO2

Computed at

2025-01-29 00:25:52

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: agm013237486).

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 agm013237486
data_agm013237486
_cell_length_a     6.64683
_cell_length_b     6.64683
_cell_length_c     5.21396
_cell_angle_alpha  81.52018
_cell_angle_beta   98.47982
_cell_angle_gamma  93.85985
_cell_volume       225.10076
_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 0.73167 0.73167 0.75000 1.00000
  Co2 Co 0.26833 0.26833 0.25000 1.00000
  Ni1 Ni 0.09100 0.09100 0.75000 1.00000
  Ni2 Ni 0.90900 0.90900 0.25000 1.00000
  Ge1 Ge 0.60449 0.20640 0.78883 1.00000
  Ge2 Ge 0.20640 0.60449 0.71117 1.00000
  Ge3 Ge 0.39551 0.79360 0.21117 1.00000
  Ge4 Ge 0.79360 0.39551 0.28883 1.00000
  O1 O 0.79587 0.02597 0.86833 1.00000
  O2 O 0.02597 0.79587 0.63167 1.00000
  O3 O 0.20413 0.97403 0.13167 1.00000
  O4 O 0.97403 0.20413 0.36833 1.00000
  O5 O 0.37194 0.13712 0.61806 1.00000
  O6 O 0.13712 0.37194 0.88194 1.00000
  O7 O 0.62806 0.86288 0.38194 1.00000
  O8 O 0.86288 0.62806 0.11806 1.00000
  O9 O 0.57018 0.29241 0.09491 1.00000
  O10 O 0.29241 0.57018 0.40509 1.00000
  O11 O 0.42982 0.70759 0.90509 1.00000
  O12 O 0.70759 0.42982 0.59491 1.00000
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