Ba(CO2)2

Alexandria ALEX

Alex-ID: agm005222334 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula

Ba(CO2)2

Alex-ID

agm005222334

Elements

Sites

Space group

P2_12_12_1 (#19)

Crystal system

orthorhombic

Volume

502.58

Å³

Cell a

6.9120

Cell b

7.9847

Cell c

9.1064

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba(CO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.5178

eV/atom

Formation energy

-1.7778

eV/atom

Corrected total energy

-210.5915

Raw total energy

-199.3549

Electronic Structure

Indirect band gap

0.1454

Direct band gap

0.1454

DOS at Fermi level

5.3470

Total magnetisation

8.0025

μB

Additional Information

Prototype ID

AB2C4_2435_spg19

Decomposition

BaCO3 CO2 C

Computed at

2023-05-11 05:02:54.582067

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: agm005222334).

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 agm005222334
data_agm005222334
_cell_length_a     6.91199
_cell_length_b     7.98471
_cell_length_c     9.10639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.58387
_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 0.09746 0.79331 0.18695 1.00000
  Ba2 Ba 0.90254 0.29331 0.31305 1.00000
  Ba3 Ba 0.59746 0.70669 0.81305 1.00000
  Ba4 Ba 0.40254 0.20669 0.68695 1.00000
  C1 C 0.58571 0.65134 0.20152 1.00000
  C2 C 0.41429 0.15134 0.29848 1.00000
  C3 C 0.08571 0.84866 0.79848 1.00000
  C4 C 0.91429 0.34866 0.70152 1.00000
  C5 C 0.24001 0.38363 0.99844 1.00000
  C6 C 0.75999 0.88363 0.50156 1.00000
  C7 C 0.74001 0.11637 0.00156 1.00000
  C8 C 0.25999 0.61637 0.49844 1.00000
  O1 O 0.75530 0.59662 0.19272 1.00000
  O2 O 0.24470 0.09662 0.30728 1.00000
  O3 O 0.25530 0.90338 0.80728 1.00000
  O4 O 0.74470 0.40338 0.69272 1.00000
  O5 O 0.48778 0.74042 0.11645 1.00000
  O6 O 0.51222 0.24042 0.38355 1.00000
  O7 O 0.98778 0.75958 0.88355 1.00000
  O8 O 0.01222 0.25958 0.61645 1.00000
  O9 O 0.36655 0.43983 0.91294 1.00000
  O10 O 0.63345 0.93983 0.58706 1.00000
  O11 O 0.86655 0.06017 0.08706 1.00000
  O12 O 0.13345 0.56017 0.41294 1.00000
  O13 O 0.14257 0.44775 0.09891 1.00000
  O14 O 0.85743 0.94775 0.40109 1.00000
  O15 O 0.64257 0.05225 0.90109 1.00000
  O16 O 0.35743 0.55225 0.59891 1.00000

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