Ba2MgFe(CO3)4

Alexandria ALEX

Alex-ID: agm010248682 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2MgFe(CO3)4

Alex-ID

agm010248682

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

259.56

Å³

Cell a

5.1030

Cell b

6.4599

Cell c

8.2509

α angle

72.61

β angle

90.10

γ angle

89.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2MgFe(CO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0092

eV/atom

Formation energy

-2.4126

eV/atom

Corrected total energy

-158.5490

Raw total energy

-147.3885

Electronic Structure

Indirect band gap

3.9130

Direct band gap

4.0676

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABC2D4E12_19_spg2

Decomposition

MgFe(CO3)2 BaCO3

Computed at

2025-01-02 07:15:28

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: agm010248682).

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 agm010248682
data_agm010248682
_cell_length_a     5.10305
_cell_length_b     6.45994
_cell_length_c     8.25094
_cell_angle_alpha  72.60625
_cell_angle_beta   90.09598
_cell_angle_gamma  89.90457
_cell_volume       259.55679
_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 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  C1 C 0.00237 0.52625 0.76489 1.00000
  C2 C 0.50343 0.97809 0.74412 1.00000
  C3 C 0.99763 0.47375 0.23511 1.00000
  C4 C 0.49657 0.02191 0.25588 1.00000
  O1 O 0.54694 0.83307 0.88890 1.00000
  O2 O 0.94595 0.66380 0.61761 1.00000
  O3 O 0.75478 0.52145 0.19421 1.00000
  O4 O 0.73490 0.96590 0.30509 1.00000
  O5 O 0.24522 0.47855 0.80579 1.00000
  O6 O 0.26510 0.03410 0.69491 1.00000
  O7 O 0.18489 0.57377 0.13722 1.00000
  O8 O 0.30072 0.91894 0.34455 1.00000
  O9 O 0.05405 0.33620 0.38239 1.00000
  O10 O 0.45306 0.16693 0.11110 1.00000
  O11 O 0.81511 0.42623 0.86278 1.00000
  O12 O 0.69928 0.08106 0.65545 1.00000

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