Ba3Mg2Fe(CO3)6

Alexandria ALEX

Alex-ID: agm010889409 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba3Mg2Fe(CO3)6

Alex-ID

agm010889409

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

387.41

Å³

Cell a

5.0854

Cell b

6.4498

Cell c

13.1344

α angle

101.15

β angle

89.98

γ angle

113.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3Mg2Fe(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

0.0060

eV/atom

Formation energy

-2.4640

eV/atom

Corrected total energy

-235.9323

Raw total energy

-220.5581

Electronic Structure

Indirect band gap

3.9598

Direct band gap

3.9847

DOS at Fermi level

0.0000

Total magnetisation

4.0003

μB

Additional Information

Prototype ID

AB2C3D6E18_2_spg2

Decomposition

MgFe(CO3)2 MgCO3 BaCO3

Computed at

2024-12-08 06:53:43

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: agm010889409).

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 agm010889409
data_agm010889409
_cell_length_a     5.08536
_cell_length_b     6.44980
_cell_length_c     13.13444
_cell_angle_alpha  101.15178
_cell_angle_beta   89.97691
_cell_angle_gamma  113.10323
_cell_volume       387.40819
_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 0.64536 0.82725 0.82782 1.00000
  Ba2 Ba 0.35464 0.17275 0.17218 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.66931 0.82781 0.33487 1.00000
  Mg2 Mg 0.33069 0.17219 0.66513 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  C1 C 0.65633 0.79206 0.09033 1.00000
  C2 C 0.31586 0.13072 0.41999 1.00000
  C3 C 0.97900 0.48249 0.75039 1.00000
  C4 C 0.68414 0.86928 0.58001 1.00000
  C5 C 0.34367 0.20794 0.90967 1.00000
  C6 C 0.02100 0.51751 0.24961 1.00000
  O1 O 0.09179 0.07156 0.35616 1.00000
  O2 O 0.74782 0.43068 0.69141 1.00000
  O3 O 0.45154 0.73352 0.01808 1.00000
  O4 O 0.62902 0.87888 0.18504 1.00000
  O5 O 0.32304 0.23604 0.51532 1.00000
  O6 O 0.00901 0.59594 0.84589 1.00000
  O7 O 0.54164 0.10126 0.38631 1.00000
  O8 O 0.19120 0.44008 0.71095 1.00000
  O9 O 0.89869 0.77817 0.06623 1.00000
  O10 O 0.25218 0.56932 0.30859 1.00000
  O11 O 0.90821 0.92844 0.64384 1.00000
  O12 O 0.54846 0.26648 0.98192 1.00000
  O13 O 0.67696 0.76396 0.48468 1.00000
  O14 O 0.37098 0.12112 0.81496 1.00000
  O15 O 0.99099 0.40406 0.15411 1.00000
  O16 O 0.80880 0.55992 0.28905 1.00000
  O17 O 0.45836 0.89874 0.61369 1.00000
  O18 O 0.10131 0.22183 0.93377 1.00000

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