Ba2MgCo(CO3)4

Alexandria ALEX

Alex-ID: agm010239164 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2MgCo(CO3)4

Alex-ID

agm010239164

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

257.12

Å³

Cell a

5.0683

Cell b

6.4791

Cell c

8.2152

α angle

72.39

β angle

90.08

γ angle

90.22

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2MgCo(CO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0121

eV/atom

Formation energy

-2.3629

eV/atom

Corrected total energy

-156.2160

Raw total energy

-145.9145

Electronic Structure

Indirect band gap

2.7578

Direct band gap

2.7804

DOS at Fermi level

0.0000

Total magnetisation

-3.0080

μB

Additional Information

Prototype ID

ABC2D4E12_19_spg2

Decomposition

MgCO3 BaCO3 CoCO3

Computed at

2024-12-30 07:56:06

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: agm010239164).

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 agm010239164
data_agm010239164
_cell_length_a     5.06827
_cell_length_b     6.47912
_cell_length_c     8.21524
_cell_angle_alpha  72.38546
_cell_angle_beta   90.07547
_cell_angle_gamma  90.21633
_cell_volume       257.12103
_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
  Ba1 Ba 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  C1 C 0.99955 0.97588 0.73749 1.00000
  C2 C 0.49992 0.52492 0.76304 1.00000
  C3 C 0.00045 0.02412 0.26251 1.00000
  C4 C 0.50008 0.47508 0.23696 1.00000
  O1 O 0.55241 0.66634 0.61723 1.00000
  O2 O 0.94617 0.83861 0.88559 1.00000
  O3 O 0.75735 0.97625 0.30807 1.00000
  O4 O 0.74371 0.52833 0.19415 1.00000
  O5 O 0.24265 0.02375 0.69193 1.00000
  O6 O 0.25629 0.47167 0.80585 1.00000
  O7 O 0.19166 0.92159 0.35852 1.00000
  O8 O 0.30992 0.57924 0.14080 1.00000
  O9 O 0.05383 0.16139 0.11441 1.00000
  O10 O 0.44759 0.33366 0.38277 1.00000
  O11 O 0.80834 0.07841 0.64148 1.00000
  O12 O 0.69008 0.42076 0.85920 1.00000

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