Ba2MnNi(CO3)4

Alexandria ALEX

Alex-ID: agm010227352 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba2MnNi(CO3)4

Alex-ID

agm010227352

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

258.59

Å³

Cell a

5.0604

Cell b

6.5154

Cell c

8.2557

α angle

71.81

β angle

89.93

γ angle

89.99

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba2MnNi(CO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.1594

eV/atom

Formation energy

-2.0682

eV/atom

Corrected total energy

-156.5571

Raw total energy

-144.2847

Electronic Structure

Indirect band gap

2.5365

Direct band gap

2.5507

DOS at Fermi level

0.0000

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

ABC2D4E12_19_spg2

Decomposition

NiCO3 BaCO3 MnCO3

Computed at

2024-05-11 17:20:07.988175

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: agm010227352).

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 agm010227352
data_agm010227352
_cell_length_a     5.06038
_cell_length_b     6.51543
_cell_length_c     8.25574
_cell_angle_alpha  71.80619
_cell_angle_beta   89.93411
_cell_angle_gamma  89.99032
_cell_volume       258.58837
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  C1 C 0.99681 0.52775 0.75977 1.00000
  C2 C 0.49753 0.97348 0.73231 1.00000
  C3 C 0.00319 0.47225 0.24023 1.00000
  C4 C 0.50247 0.02652 0.26769 1.00000
  O1 O 0.56489 0.83770 0.87869 1.00000
  O2 O 0.93498 0.66884 0.61507 1.00000
  O3 O 0.75722 0.51753 0.20050 1.00000
  O4 O 0.75138 0.98353 0.30115 1.00000
  O5 O 0.24278 0.48247 0.79950 1.00000
  O6 O 0.24862 0.01647 0.69885 1.00000
  O7 O 0.18866 0.58361 0.14220 1.00000
  O8 O 0.32251 0.91936 0.37226 1.00000
  O9 O 0.06502 0.33116 0.38493 1.00000
  O10 O 0.43511 0.16230 0.12131 1.00000
  O11 O 0.81134 0.41639 0.85780 1.00000
  O12 O 0.67749 0.08064 0.62774 1.00000

Get direct link