Ca3Mg2Co(CO3)6

Alexandria ALEX

Alex-ID: agm010916396 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ca3Mg2Co(CO3)6

Alex-ID

agm010916396

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

331.87

Å³

Cell a

4.8662

Cell b

6.0824

Cell c

12.4669

α angle

100.18

β angle

89.96

γ angle

113.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3Mg2Co(CO3)6

3.00 · 10.0%

2.00 · 6.7%

1.00 · 3.3%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0004

eV/atom

Formation energy

-2.4441

eV/atom

Corrected total energy

-234.2329

Raw total energy

-219.7176

Electronic Structure

Indirect band gap

2.8508

Direct band gap

2.9823

DOS at Fermi level

0.0000

Total magnetisation

3.0601

μB

Additional Information

Prototype ID

AB2C3D6E18_2_spg2

Decomposition

CaMg(CO3)2 CaCO3 CoCO3

Computed at

2025-01-02 06:26:36

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: agm010916396).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010916396
data_agm010916396
_cell_length_a     4.86623
_cell_length_b     6.08242
_cell_length_c     12.46685
_cell_angle_alpha  100.17603
_cell_angle_beta   89.96411
_cell_angle_gamma  113.57925
_cell_volume       331.86607
_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 0.66389 0.83218 0.83233 1.00000
  Ca2 Ca 0.33611 0.16782 0.16767 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.66648 0.83339 0.33327 1.00000
  Mg2 Mg 0.33352 0.16661 0.66673 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  C1 C 0.65768 0.81251 0.08596 1.00000
  C2 C 0.32305 0.14784 0.41924 1.00000
  C3 C 0.98945 0.48014 0.75230 1.00000
  C4 C 0.67695 0.85216 0.58076 1.00000
  C5 C 0.34232 0.18749 0.91404 1.00000
  C6 C 0.01055 0.51986 0.24770 1.00000
  O1 O 0.12522 0.06835 0.33618 1.00000
  O2 O 0.79264 0.39975 0.66882 1.00000
  O3 O 0.46557 0.73185 0.00104 1.00000
  O4 O 0.59335 0.90729 0.17888 1.00000
  O5 O 0.26427 0.24425 0.51304 1.00000
  O6 O 0.92816 0.57888 0.84531 1.00000
  O7 O 0.58412 0.13968 0.40734 1.00000
  O8 O 0.24996 0.47115 0.74152 1.00000
  O9 O 0.92163 0.80757 0.07687 1.00000
  O10 O 0.20736 0.60025 0.33118 1.00000
  O11 O 0.87478 0.93165 0.66382 1.00000
  O12 O 0.53443 0.26815 0.99896 1.00000
  O13 O 0.73573 0.75575 0.48696 1.00000
  O14 O 0.40665 0.09271 0.82112 1.00000
  O15 O 0.07184 0.42112 0.15469 1.00000
  O16 O 0.75004 0.52885 0.25848 1.00000
  O17 O 0.41588 0.86032 0.59266 1.00000
  O18 O 0.07837 0.19243 0.92313 1.00000

Get direct link