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Ca2CoNi(CO3)4

Alexandria ALEX

Alex-ID: agm010249162 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca2CoNi(CO3)4
Alex-ID
agm010249162
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
219.61
ų
Cell a
4.8538
Å
Cell b
6.0684
Å
Cell c
7.7675
Å
α angle
73.71
°
β angle
89.98
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CoNi(CO3)4
Ca
2.00 · 10.0%
Co
1.00 · 5.0%
Ni
1.00 · 5.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-2.1466
eV/atom
Corrected total energy
-156.2379
eV
Raw total energy
-143.7724
eV

Electronic Structure

Indirect band gap
2.8451
eV
Direct band gap
2.9691
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0658
μB

Additional Information

Prototype ID

ABC2D4E12_19_spg2

Decomposition

NiCO3 CaCO3 CoCO3

Computed at

2025-01-02 06:12:19

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: agm010249162).

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 agm010249162
data_agm010249162
_cell_length_a     4.85385
_cell_length_b     6.06843
_cell_length_c     7.76754
_cell_angle_alpha  73.70606
_cell_angle_beta   89.98238
_cell_angle_gamma  90.02584
_cell_volume       219.60505
_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
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  C1 C 0.00045 0.98248 0.74323 1.00000
  C2 C 0.50049 0.51548 0.75953 1.00000
  C3 C 0.99955 0.01752 0.25677 1.00000
  C4 C 0.49951 0.48452 0.24047 1.00000
  O1 O 0.61286 0.65211 0.61746 1.00000
  O2 O 0.88770 0.84469 0.88416 1.00000
  O3 O 0.73300 0.00183 0.26947 1.00000
  O4 O 0.76596 0.50187 0.22814 1.00000
  O5 O 0.26700 0.99817 0.73053 1.00000
  O6 O 0.23404 0.49813 0.77186 1.00000
  O7 O 0.15250 0.88687 0.38131 1.00000
  O8 O 0.34512 0.61257 0.11542 1.00000
  O9 O 0.11230 0.15531 0.11584 1.00000
  O10 O 0.38714 0.34789 0.38254 1.00000
  O11 O 0.84750 0.11313 0.61869 1.00000
  O12 O 0.65488 0.38743 0.88458 1.00000
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