Ca3MnNi2(CO3)6

Alexandria ALEX

Alex-ID: agm010886504 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ca3MnNi2(CO3)6

Alex-ID

agm010886504

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

334.07

Å³

Cell a

4.8670

Cell b

6.1049

Cell c

12.4890

α angle

100.11

β angle

90.07

γ angle

113.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca3MnNi2(CO3)6

3.00 · 10.0%

1.00 · 3.3%

2.00 · 6.7%

6.00 · 20.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0024

eV/atom

Formation energy

-2.1886

eV/atom

Corrected total energy

-236.9910

Raw total energy

-218.3409

Electronic Structure

Indirect band gap

3.2942

Direct band gap

3.3064

DOS at Fermi level

0.0000

Total magnetisation

9.0000

μB

Additional Information

Prototype ID

AB2C3D6E18_2_spg2

Decomposition

CaMn(CO3)2 NiCO3 CaCO3

Computed at

2024-12-31 00:20:41

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: agm010886504).

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 agm010886504
data_agm010886504
_cell_length_a     4.86704
_cell_length_b     6.10487
_cell_length_c     12.48905
_cell_angle_alpha  100.10994
_cell_angle_beta   90.07295
_cell_angle_gamma  113.46318
_cell_volume       334.07271
_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
  Ca1 Ca 0.65648 0.82997 0.82899 1.00000
  Ca2 Ca 0.34352 0.17003 0.17101 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.66821 0.83521 0.33490 1.00000
  Ni2 Ni 0.33179 0.16479 0.66510 1.00000
  C1 C 0.66360 0.81889 0.08891 1.00000
  C2 C 0.32084 0.14407 0.41989 1.00000
  C3 C 0.98745 0.47822 0.74804 1.00000
  C4 C 0.67916 0.85593 0.58011 1.00000
  C5 C 0.33640 0.18111 0.91109 1.00000
  C6 C 0.01255 0.52178 0.25196 1.00000
  O1 O 0.12578 0.06497 0.33594 1.00000
  O2 O 0.78983 0.39139 0.66484 1.00000
  O3 O 0.47835 0.74189 0.00226 1.00000
  O4 O 0.58511 0.90277 0.18122 1.00000
  O5 O 0.25809 0.24036 0.51266 1.00000
  O6 O 0.93317 0.58686 0.83928 1.00000
  O7 O 0.58437 0.13975 0.40923 1.00000
  O8 O 0.24877 0.46841 0.73875 1.00000
  O9 O 0.92882 0.81835 0.08200 1.00000
  O10 O 0.21017 0.60861 0.33516 1.00000
  O11 O 0.87422 0.93503 0.66406 1.00000
  O12 O 0.52165 0.25811 0.99774 1.00000
  O13 O 0.74191 0.75964 0.48734 1.00000
  O14 O 0.41489 0.09723 0.81878 1.00000
  O15 O 0.06683 0.41314 0.16072 1.00000
  O16 O 0.75123 0.53159 0.26125 1.00000
  O17 O 0.41563 0.86025 0.59077 1.00000
  O18 O 0.07118 0.18165 0.91800 1.00000

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