MnCo3(SiO4)2

Alexandria ALEX

Alex-ID: agm011665599 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula

MnCo3(SiO4)2

Alex-ID

agm011665599

Elements

Sites

Space group

Pmc2_1 (#26)

Crystal system

orthorhombic

Volume

313.84

Å³

Cell a

4.8414

Cell b

6.1266

Cell c

10.5807

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MnCo3(SiO4)2

2.00 · 7.1%

6.00 · 21.4%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0037

eV/atom

Formation energy

-2.2721

eV/atom

Corrected total energy

-225.7227

Raw total energy

-199.8804

Electronic Structure

Indirect band gap

2.1386

Direct band gap

2.1486

DOS at Fermi level

0.0000

Total magnetisation

28.0000

μB

Additional Information

Prototype ID

AB2C3D8_817_spg26

Decomposition

MnCoSiO4 Co2SiO4

Computed at

2024-09-13 12:48:21.488350

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: agm011665599).

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 agm011665599
data_agm011665599
_cell_length_a     4.84145
_cell_length_b     6.12656
_cell_length_c     10.58066
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.83725
_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
  Mn1 Mn 0.73710 0.00000 0.22267 1.00000
  Mn2 Mn 0.26290 0.00000 0.72267 1.00000
  Co1 Co 0.75554 0.50000 0.77883 1.00000
  Co2 Co 0.24446 0.50000 0.27883 1.00000
  Co3 Co 0.75581 0.25196 0.49995 1.00000
  Co4 Co 0.24419 0.74804 0.99995 1.00000
  Co5 Co 0.75581 0.74804 0.49995 1.00000
  Co6 Co 0.24419 0.25196 0.99995 1.00000
  Si1 Si 0.17936 0.00000 0.40723 1.00000
  Si2 Si 0.82064 0.00000 0.90723 1.00000
  Si3 Si 0.33101 0.50000 0.59178 1.00000
  Si4 Si 0.66899 0.50000 0.09178 1.00000
  O1 O 0.03936 0.21709 0.33873 1.00000
  O2 O 0.96064 0.78291 0.83873 1.00000
  O3 O 0.47912 0.71220 0.66084 1.00000
  O4 O 0.52088 0.28780 0.16084 1.00000
  O5 O 0.47912 0.28780 0.66084 1.00000
  O6 O 0.52088 0.71220 0.16084 1.00000
  O7 O 0.03936 0.78291 0.33873 1.00000
  O8 O 0.96064 0.21709 0.83873 1.00000
  O9 O 0.51803 0.00000 0.41250 1.00000
  O10 O 0.48197 0.00000 0.91250 1.00000
  O11 O 0.99205 0.50000 0.59112 1.00000
  O12 O 0.00795 0.50000 0.09112 1.00000
  O13 O 0.96972 0.00000 0.04955 1.00000
  O14 O 0.03028 0.00000 0.54955 1.00000
  O15 O 0.52646 0.50000 0.94730 1.00000
  O16 O 0.47354 0.50000 0.44730 1.00000

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